4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid

C43H40F4O5S — CID 70476642

IUPAC4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid
SMILESCc1cc2c(cc1/C(CC/C(=C(\F)c1ccc(C(=O)O)cc1F)c1ccc3c(c1)C(C)(C)CCO3)=C(/F)c1ccc(C(=O)O)cc1F)C(C)(C)CCS2
InChIInChI=1S/C43H40F4O5S/c1-23-18-37-33(43(4,5)15-17-53-37)22-31(23)28(39(47)30-10-7-26(41(50)51)21-35(30)45)12-11-27(38(46)29-9-6-25(40(48)49)20-34(29)44)24-8-13-36-32(19-24)42(2,3)14-16-52-36/h6-10,13,18-22H,11-12,14-17H2,1-5H3,(H,48,49)(H,50,51)/b38-27+,39-28+
InChIKeyUNHJTEDMUYKFGG-HEAOMOGJSA-N
MW744.85 g/mol
LogP11.66
Rot. Bonds9

About 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid

4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid (PubChem CID 70476642) has the molecular formula C43H40F4O5S and a molecular weight of 744.85 g/mol. Its IUPAC name is 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid
PubChem CID70476642
Molecular FormulaC43H40F4O5S
Molecular Weight744.85 g/mol
Exact Mass744.25
IUPAC Name4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid
SMILESCc1cc2c(cc1/C(CC/C(=C(\F)c1ccc(C(=O)O)cc1F)c1ccc3c(c1)C(C)(C)CCO3)=C(/F)c1ccc(C(=O)O)cc1F)C(C)(C)CCS2
InChIInChI=1S/C43H40F4O5S/c1-23-18-37-33(43(4,5)15-17-53-37)22-31(23)28(39(47)30-10-7-26(41(50)51)21-35(30)45)12-11-27(38(46)29-9-6-25(40(48)49)20-34(29)44)24-8-13-36-32(19-24)42(2,3)14-16-52-36/h6-10,13,18-22H,11-12,14-17H2,1-5H3,(H,48,49)(H,50,51)/b38-27+,39-28+
InChIKeyUNHJTEDMUYKFGG-HEAOMOGJSA-N
XLogP11.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid (CID 70476642) is 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid is Cc1cc2c(cc1/C(CC/C(=C(\F)c1ccc(C(=O)O)cc1F)c1ccc3c(c1)C(C)(C)CCO3)=C(/F)c1ccc(C(=O)O)cc1F)C(C)(C)CCS2.
What is the InChIKey of 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid?
The InChIKey is UNHJTEDMUYKFGG-HEAOMOGJSA-N. The full InChI is InChI=1S/C43H40F4O5S/c1-23-18-37-33(43(4,5)15-17-53-37)22-31(23)28(39(47)30-10-7-26(41(50)51)21-35(30)45)12-11-27(38(46)29-9-6-25(40(48)49)20-34(29)44)24-8-13-36-32(19-24)42(2,3)14-16-52-36/h6-10,13,18-22H,11-12,14-17H2,1-5H3,(H,48,49)(H,50,51)/b38-27+,39-28+.
What are the key properties of 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid?
4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid has a molecular weight of 744.85 g/mol, XLogP of 11.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid is sourced from PubChem (CID 70476642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).