3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid

C18H16O4 — CID 123649222

IUPAC3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
SMILESCC(=C(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H16O4/c1-11(13-5-3-7-15(9-13)17(19)20)12(2)14-6-4-8-16(10-14)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyUVSJAHTWCKWFDY-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.03
Rot. Bonds4

About 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid

3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid (PubChem CID 123649222) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
PubChem CID123649222
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
SMILESCC(=C(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H16O4/c1-11(13-5-3-7-15(9-13)17(19)20)12(2)14-6-4-8-16(10-14)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyUVSJAHTWCKWFDY-UHFFFAOYSA-N
XLogP4.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-(3-carboxybenzoyl)benzoic acid
CID 754396
benzene-1,3-dicarboxylic acid;dichlorotitanium
CID 22957310
benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
CID 158865175
3-carbamoylbenzoic acid
CID 3014284

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid?
The IUPAC name of 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid (CID 123649222) is 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid?
The canonical SMILES for 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid is CC(=C(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid?
The InChIKey is UVSJAHTWCKWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-11(13-5-3-7-15(9-13)17(19)20)12(2)14-6-4-8-16(10-14)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid?
3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid is sourced from PubChem (CID 123649222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).