4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid

C43H38F2O6 — CID 70477204

IUPAC4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1/C(F)=C(/CC/C(=C(\F)c1ccc(C(=O)O)cc1O)c1ccc2c(c1)C1CCC2C1)c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/C43H38F2O6/c1-51-39-21-29(43(49)50)9-13-35(39)41(45)33(27-7-11-31-23-3-5-25(17-23)37(31)19-27)15-14-32(40(44)34-12-8-28(42(47)48)20-38(34)46)26-6-10-30-22-2-4-24(16-22)36(30)18-26/h6-13,18-25,46H,2-5,14-17H2,1H3,(H,47,48)(H,49,50)/b40-32+,41-33+
InChIKeyDWHIIYZNJKRDLE-PVKBSXSMSA-N
MW688.77 g/mol
LogP10.68
Rot. Bonds10

About 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid

4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid (PubChem CID 70477204) has the molecular formula C43H38F2O6 and a molecular weight of 688.77 g/mol. Its IUPAC name is 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid
PubChem CID70477204
Molecular FormulaC43H38F2O6
Molecular Weight688.77 g/mol
Exact Mass688.26
IUPAC Name4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1/C(F)=C(/CC/C(=C(\F)c1ccc(C(=O)O)cc1O)c1ccc2c(c1)C1CCC2C1)c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/C43H38F2O6/c1-51-39-21-29(43(49)50)9-13-35(39)41(45)33(27-7-11-31-23-3-5-25(17-23)37(31)19-27)15-14-32(40(44)34-12-8-28(42(47)48)20-38(34)46)26-6-10-30-22-2-4-24(16-22)36(30)18-26/h6-13,18-25,46H,2-5,14-17H2,1H3,(H,47,48)(H,49,50)/b40-32+,41-33+
InChIKeyDWHIIYZNJKRDLE-PVKBSXSMSA-N
XLogP10.68
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid (CID 70477204) is 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid is COc1cc(C(=O)O)ccc1/C(F)=C(/CC/C(=C(\F)c1ccc(C(=O)O)cc1O)c1ccc2c(c1)C1CCC2C1)c1ccc2c(c1)C1CCC2C1.
What is the InChIKey of 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid?
The InChIKey is DWHIIYZNJKRDLE-PVKBSXSMSA-N. The full InChI is InChI=1S/C43H38F2O6/c1-51-39-21-29(43(49)50)9-13-35(39)41(45)33(27-7-11-31-23-3-5-25(17-23)37(31)19-27)15-14-32(40(44)34-12-8-28(42(47)48)20-38(34)46)26-6-10-30-22-2-4-24(16-22)36(30)18-26/h6-13,18-25,46H,2-5,14-17H2,1H3,(H,47,48)(H,49,50)/b40-32+,41-33+.
What are the key properties of 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid?
4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid has a molecular weight of 688.77 g/mol, XLogP of 10.68, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,5E)-6-(4-carboxy-2-methoxyphenyl)-1,6-difluoro-2,5-bis(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)hexa-1,5-dienyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 70477204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).