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

C51H50F8N2O10 — CID 135132466

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
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
InChIInChI=1S/C51H50F8N2O10/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/h11-12,14-17,20-33H,5-10,13,18-19H2,1-4H3/b60-40+,61-41+
InChIKeyDFTBLKKQUTWQRV-YISSXXFUSA-N
MW1002.95 g/mol
LogP12.35
Rot. Bonds26

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

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 (PubChem CID 135132466) has the molecular formula C51H50F8N2O10 and a molecular weight of 1002.95 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.

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
PubChem CID135132466
Molecular FormulaC51H50F8N2O10
Molecular Weight1002.95 g/mol
Exact Mass1002.33
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
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
InChIInChI=1S/C51H50F8N2O10/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/h11-12,14-17,20-33H,5-10,13,18-19H2,1-4H3/b60-40+,61-41+
InChIKeyDFTBLKKQUTWQRV-YISSXXFUSA-N
XLogP12.35
TPSA164.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.95
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 with MolForge

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Related Compounds

[(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 135137297
phenyl 2-ethyloctanoate
CID 54211656
phenyl 2-ethylhexanoate
CID 11106897
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
benzoic acid;decan-5-ol
CID 71345643
2-pentyl-1-phenylheptan-1-one
CID 67882345

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?
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 (CID 135132466) 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.
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?
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 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.
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?
The InChIKey is DFTBLKKQUTWQRV-YISSXXFUSA-N. The full InChI is InChI=1S/C51H50F8N2O10/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/h11-12,14-17,20-33H,5-10,13,18-19H2,1-4H3/b60-40+,61-41+.
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?
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 has a molecular weight of 1002.95 g/mol, XLogP of 12.35, 26 rotatable bonds, 0 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 135132466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).