CID 158791262

C103H109B2F3N4NaO22S — CID 158791262

IUPAC—
SMILESCCO.CCOC(=O)/C=C/c1cc(OC)ccc1B1OC(C)(C)C(C)(C)O1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(C=O)c1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(CO)c1.COc1ccc(-c2ccc(-c3cccnc3)c(CO)c2)c(CCC(=O)O)c1.O=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccnc1.[B].[H-].[Na+]
InChIInChI=1S/C24H25NO4.C24H23NO4.C22H21NO4.C18H25BO5.C13H8F3NO4S.C2H6O.B.Na.H/c2*1-3-29-24(27)11-7-18-14-21(28-2)8-10-22(18)17-6-9-23(20(13-17)16-26)19-5-4-12-25-15-19;1-27-19-6-8-20(16(12-19)5-9-22(25)26)15-4-7-21(18(11-15)14-24)17-3-2-10-23-13-17;1-7-22-16(20)11-8-13-12-14(21-6)9-10-15(13)19-23-17(2,3)18(4,5)24-19;14-13(15,16)22(19,20)21-11-3-4-12(10(6-11)8-18)9-2-1-5-17-7-9;1-2-3;;;/h4-6,8-10,12-15,26H,3,7,11,16H2,1-2H3;4-6,8-10,12-16H,3,7,11H2,1-2H3;2-4,6-8,10-13,24H,5,9,14H2,1H3,(H,25,26);8-12H,7H2,1-6H3;1-8H;3H,2H2,1H3;;;/q;;;;;;;+1;-1/b;;;11-8+;;;;;
InChIKeyMIVRFPXOKKZBGX-FASHTSRHSA-N
MW1888.69 g/mol
LogP15.17
Rot. Bonds32

About CID 158791262

CID 158791262 (PubChem CID 158791262) has the molecular formula C103H109B2F3N4NaO22S and a molecular weight of 1888.69 g/mol.

Molecular Properties

Compound NameCID 158791262
PubChem CID158791262
Molecular FormulaC103H109B2F3N4NaO22S
Molecular Weight1888.69 g/mol
Exact Mass1887.73
IUPAC Name—
SMILESCCO.CCOC(=O)/C=C/c1cc(OC)ccc1B1OC(C)(C)C(C)(C)O1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(C=O)c1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(CO)c1.COc1ccc(-c2ccc(-c3cccnc3)c(CO)c2)c(CCC(=O)O)c1.O=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccnc1.[B].[H-].[Na+]
InChIInChI=1S/C24H25NO4.C24H23NO4.C22H21NO4.C18H25BO5.C13H8F3NO4S.C2H6O.B.Na.H/c2*1-3-29-24(27)11-7-18-14-21(28-2)8-10-22(18)17-6-9-23(20(13-17)16-26)19-5-4-12-25-15-19;1-27-19-6-8-20(16(12-19)5-9-22(25)26)15-4-7-21(18(11-15)14-24)17-3-2-10-23-13-17;1-7-22-16(20)11-8-13-12-14(21-6)9-10-15(13)19-23-17(2,3)18(4,5)24-19;14-13(15,16)22(19,20)21-11-3-4-12(10(6-11)8-18)9-2-1-5-17-7-9;1-2-3;;;/h4-6,8-10,12-15,26H,3,7,11,16H2,1-2H3;4-6,8-10,12-16H,3,7,11H2,1-2H3;2-4,6-8,10-13,24H,5,9,14H2,1H3,(H,25,26);8-12H,7H2,1-6H3;1-8H;3H,2H2,1H3;;;/q;;;;;;;+1;-1/b;;;11-8+;;;;;
InChIKeyMIVRFPXOKKZBGX-FASHTSRHSA-N
XLogP15.17
TPSA361.34 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.69
LogP ≤ 515.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
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ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
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ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
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2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
methane;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid
CID 162205972
(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 158791262?
The IUPAC name of CID 158791262 (CID 158791262) is not available.
What is the SMILES notation for CID 158791262?
The canonical SMILES for CID 158791262 is CCO.CCOC(=O)/C=C/c1cc(OC)ccc1B1OC(C)(C)C(C)(C)O1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(C=O)c1.CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2cccnc2)c(CO)c1.COc1ccc(-c2ccc(-c3cccnc3)c(CO)c2)c(CCC(=O)O)c1.O=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccnc1.[B].[H-].[Na+].
What is the InChIKey of CID 158791262?
The InChIKey is MIVRFPXOKKZBGX-FASHTSRHSA-N. The full InChI is InChI=1S/C24H25NO4.C24H23NO4.C22H21NO4.C18H25BO5.C13H8F3NO4S.C2H6O.B.Na.H/c2*1-3-29-24(27)11-7-18-14-21(28-2)8-10-22(18)17-6-9-23(20(13-17)16-26)19-5-4-12-25-15-19;1-27-19-6-8-20(16(12-19)5-9-22(25)26)15-4-7-21(18(11-15)14-24)17-3-2-10-23-13-17;1-7-22-16(20)11-8-13-12-14(21-6)9-10-15(13)19-23-17(2,3)18(4,5)24-19;14-13(15,16)22(19,20)21-11-3-4-12(10(6-11)8-18)9-2-1-5-17-7-9;1-2-3;;;/h4-6,8-10,12-15,26H,3,7,11,16H2,1-2H3;4-6,8-10,12-16H,3,7,11H2,1-2H3;2-4,6-8,10-13,24H,5,9,14H2,1H3,(H,25,26);8-12H,7H2,1-6H3;1-8H;3H,2H2,1H3;;;/q;;;;;;;+1;-1/b;;;11-8+;;;;;.
What are the key properties of CID 158791262?
CID 158791262 has a molecular weight of 1888.69 g/mol, XLogP of 15.17, 32 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158791262 is sourced from PubChem (CID 158791262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).