4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid

C22H20O4 — CID 67613147

IUPAC4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid
SMILESC=CCC(=C(CC=C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20O4/c1-3-5-19(15-7-11-17(12-8-15)21(23)24)20(6-4-2)16-9-13-18(14-10-16)22(25)26/h3-4,7-14H,1-2,5-6H2,(H,23,24)(H,25,26)
InChIKeyOZUHIENVRNVAOG-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.15
Rot. Bonds8

About 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid

4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid (PubChem CID 67613147) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid
PubChem CID67613147
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid
SMILESC=CCC(=C(CC=C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20O4/c1-3-5-19(15-7-11-17(12-8-15)21(23)24)20(6-4-2)16-9-13-18(14-10-16)22(25)26/h3-4,7-14H,1-2,5-6H2,(H,23,24)(H,25,26)
InChIKeyOZUHIENVRNVAOG-UHFFFAOYSA-N
XLogP5.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-3-enoic acid;terephthalic acid
CID 158519909
bis(prop-1-ene);terephthalic acid
CID 159254525
ethene;terephthalic acid
CID 18755810
terephthalic acid
CID 160582437
ethene;prop-1-ene;terephthalic acid
CID 70629697
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
4-(4-ethenylphenyl)benzoic acid
CID 10955203
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
4-ethenylbenzoic acid;silver
CID 58108047

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid?
The IUPAC name of 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid (CID 67613147) is 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid is C=CCC(=C(CC=C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid?
The InChIKey is OZUHIENVRNVAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-3-5-19(15-7-11-17(12-8-15)21(23)24)20(6-4-2)16-9-13-18(14-10-16)22(25)26/h3-4,7-14H,1-2,5-6H2,(H,23,24)(H,25,26).
What are the key properties of 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid?
4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid has a molecular weight of 348.40 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid is sourced from PubChem (CID 67613147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).