4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid

C40H46O6 — CID 102255474

IUPAC4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid
SMILESC=CCCCCCCOc1cc(/C=C/c2ccc(C(=O)O)cc2)c(OCCCCCCC=C)cc1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C40H46O6/c1-3-5-7-9-11-13-27-45-37-29-36(26-20-32-17-23-34(24-18-32)40(43)44)38(46-28-14-12-10-8-6-4-2)30-35(37)25-19-31-15-21-33(22-16-31)39(41)42/h3-4,15-26,29-30H,1-2,5-14,27-28H2,(H,41,42)(H,43,44)/b25-19+,26-20+
InChIKeyKUMOGSZRPMZQJU-FQHZWJPGSA-N
MW622.80 g/mol
LogP10.45
Rot. Bonds22

About 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid

4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid (PubChem CID 102255474) has the molecular formula C40H46O6 and a molecular weight of 622.80 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid
PubChem CID102255474
Molecular FormulaC40H46O6
Molecular Weight622.80 g/mol
Exact Mass622.33
IUPAC Name4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid
SMILESC=CCCCCCCOc1cc(/C=C/c2ccc(C(=O)O)cc2)c(OCCCCCCC=C)cc1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C40H46O6/c1-3-5-7-9-11-13-27-45-37-29-36(26-20-32-17-23-34(24-18-32)40(43)44)38(46-28-14-12-10-8-6-4-2)30-35(37)25-19-31-15-21-33(22-16-31)39(41)42/h3-4,15-26,29-30H,1-2,5-14,27-28H2,(H,41,42)(H,43,44)/b25-19+,26-20+
InChIKeyKUMOGSZRPMZQJU-FQHZWJPGSA-N
XLogP10.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-[(4-hex-5-enoxyphenyl)diazenyl]benzoic acid
CID 102225423
4-ethoxy-3-[(E)-2-(4-fluorophenyl)ethenyl]benzoic acid
CID 69075311
4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
CID 139791563
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid (CID 102255474) is 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid is C=CCCCCCCOc1cc(/C=C/c2ccc(C(=O)O)cc2)c(OCCCCCCC=C)cc1/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid?
The InChIKey is KUMOGSZRPMZQJU-FQHZWJPGSA-N. The full InChI is InChI=1S/C40H46O6/c1-3-5-7-9-11-13-27-45-37-29-36(26-20-32-17-23-34(24-18-32)40(43)44)38(46-28-14-12-10-8-6-4-2)30-35(37)25-19-31-15-21-33(22-16-31)39(41)42/h3-4,15-26,29-30H,1-2,5-14,27-28H2,(H,41,42)(H,43,44)/b25-19+,26-20+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid?
4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid has a molecular weight of 622.80 g/mol, XLogP of 10.45, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-bis(oct-7-enoxy)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 102255474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).