4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid

C18H14O4 — CID 20519037

IUPAC4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H14O4/c19-17(20)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21)22/h1-12H,(H,19,20)(H,21,22)/b3-1+,4-2+
InChIKeyAIOXYAOQMKDGIA-ZPUQHVIOSA-N
MW294.31 g/mol
LogP3.81
Rot. Bonds5

About 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid

4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid (PubChem CID 20519037) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
PubChem CID20519037
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H14O4/c19-17(20)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21)22/h1-12H,(H,19,20)(H,21,22)/b3-1+,4-2+
InChIKeyAIOXYAOQMKDGIA-ZPUQHVIOSA-N
XLogP3.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid
CID 142780998
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
terephthalic acid
CID 160582437
4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
lithium;copper;hydride;terephthalic acid
CID 175298386
azanium 4-formylbenzoic acid
CID 21271797
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
4-[(E)-2-nitroethenyl]benzoic acid
CID 7016907

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid?
The IUPAC name of 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid (CID 20519037) is 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid.
What is the SMILES notation for 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid?
The canonical SMILES for 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid is O=C(O)c1ccc(/C=C/C=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid?
The InChIKey is AIOXYAOQMKDGIA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C18H14O4/c19-17(20)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21)22/h1-12H,(H,19,20)(H,21,22)/b3-1+,4-2+.
What are the key properties of 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid?
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 20519037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).