1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate

C153H172F8N6O29 — CID 172957359

IUPAC1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate
SMILESCCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1.CCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OC(=O)CCCCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1.CCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OCCOCCOCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1
InChIInChI=1S/C51H50F8N2O10.C51H62N2O10.C51H60N2O9/c1-5-9-13-19-33(8-4)41(61-71-45(65)37-22-16-12-17-23-37)43(63)35-26-30-39(31-27-35)69-47(67)49(54,55)51(58,59)50(56,57)48(52,53)46(66)68-38-28-24-34(25-29-38)42(62)40(32(7-3)18-10-6-2)60-70-44(64)36-20-14-11-15-21-36;1-5-9-13-19-39(8-4)47(53-63-51(57)43-22-16-12-17-23-43)49(55)41-26-30-45(31-27-41)61-37-35-59-33-32-58-34-36-60-44-28-24-40(25-29-44)48(54)46(38(7-3)18-10-6-2)52-62-50(56)42-20-14-11-15-21-42;1-5-9-14-22-38(8-4)47(53-62-51(58)42-25-17-12-18-26-42)49(56)40-30-34-44(35-31-40)60-45(54)27-19-13-20-36-59-43-32-28-39(29-33-43)48(55)46(37(7-3)21-10-6-2)52-61-50(57)41-23-15-11-16-24-41/h11-12,14-17,20-33H,5-10,13,18-19H2,1-4H3;11-12,14-17,20-31,38-39H,5-10,13,18-19,32-37H2,1-4H3;11-12,15-18,23-26,28-35,37-38H,5-10,13-14,19-22,27,36H2,1-4H3/b60-40+,61-41+;2*52-46+,53-47+
InChIKeyOOMFCWZYEDFCJH-ZQOGAWKXSA-N
MW2711.06 g/mol
LogP34.99
Rot. Bonds83

About 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate

1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate (PubChem CID 172957359) has the molecular formula C153H172F8N6O29 and a molecular weight of 2711.06 g/mol. Its IUPAC name is 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate
PubChem CID172957359
Molecular FormulaC153H172F8N6O29
Molecular Weight2711.06 g/mol
Exact Mass2709.20
IUPAC Name1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate
SMILESCCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1.CCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OC(=O)CCCCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1.CCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OCCOCCOCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1
InChIInChI=1S/C51H50F8N2O10.C51H62N2O10.C51H60N2O9/c1-5-9-13-19-33(8-4)41(61-71-45(65)37-22-16-12-17-23-37)43(63)35-26-30-39(31-27-35)69-47(67)49(54,55)51(58,59)50(56,57)48(52,53)46(66)68-38-28-24-34(25-29-38)42(62)40(32(7-3)18-10-6-2)60-70-44(64)36-20-14-11-15-21-36;1-5-9-13-19-39(8-4)47(53-63-51(57)43-22-16-12-17-23-43)49(55)41-26-30-45(31-27-41)61-37-35-59-33-32-58-34-36-60-44-28-24-40(25-29-44)48(54)46(38(7-3)18-10-6-2)52-62-50(56)42-20-14-11-15-21-42;1-5-9-14-22-38(8-4)47(53-62-51(58)42-25-17-12-18-26-42)49(56)40-30-34-44(35-31-40)60-45(54)27-19-13-20-36-59-43-32-28-39(29-33-43)48(55)46(37(7-3)21-10-6-2)52-61-50(57)41-23-15-11-16-24-41/h11-12,14-17,20-33H,5-10,13,18-19H2,1-4H3;11-12,14-17,20-31,38-39H,5-10,13,18-19,32-37H2,1-4H3;11-12,15-18,23-26,28-35,37-38H,5-10,13-14,19-22,27,36H2,1-4H3/b60-40+,61-41+;2*52-46+,53-47+
InChIKeyOOMFCWZYEDFCJH-ZQOGAWKXSA-N
XLogP34.99
TPSA459.43 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds83
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002711.06
LogP ≤ 534.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate?
The IUPAC name of 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate (CID 172957359) is 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate.
What is the SMILES notation for 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate?
The canonical SMILES for 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate is CCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1.CCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OC(=O)CCCCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1.CCCCCC(CC)/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(OCCOCCOCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1.
What is the InChIKey of 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate?
The InChIKey is OOMFCWZYEDFCJH-ZQOGAWKXSA-N. The full InChI is InChI=1S/C51H50F8N2O10.C51H62N2O10.C51H60N2O9/c1-5-9-13-19-33(8-4)41(61-71-45(65)37-22-16-12-17-23-37)43(63)35-26-30-39(31-27-35)69-47(67)49(54,55)51(58,59)50(56,57)48(52,53)46(66)68-38-28-24-34(25-29-38)42(62)40(32(7-3)18-10-6-2)60-70-44(64)36-20-14-11-15-21-36;1-5-9-13-19-39(8-4)47(53-63-51(57)43-22-16-12-17-23-43)49(55)41-26-30-45(31-27-41)61-37-35-59-33-32-58-34-36-60-44-28-24-40(25-29-44)48(54)46(38(7-3)18-10-6-2)52-62-50(56)42-20-14-11-15-21-42;1-5-9-14-22-38(8-4)47(53-62-51(58)42-25-17-12-18-26-42)49(56)40-30-34-44(35-31-40)60-45(54)27-19-13-20-36-59-43-32-28-39(29-33-43)48(55)46(37(7-3)21-10-6-2)52-61-50(57)41-23-15-11-16-24-41/h11-12,14-17,20-33H,5-10,13,18-19H2,1-4H3;11-12,14-17,20-31,38-39H,5-10,13,18-19,32-37H2,1-4H3;11-12,15-18,23-26,28-35,37-38H,5-10,13-14,19-22,27,36H2,1-4H3/b60-40+,61-41+;2*52-46+,53-47+.
What are the key properties of 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate?
1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate has a molecular weight of 2711.06 g/mol, XLogP of 34.99, 83 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate is sourced from PubChem (CID 172957359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).