3-(4-carboxyphenyl)benzoic acid;ethane

C16H16O4 — CID 144908404

IUPAC3-(4-carboxyphenyl)benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H10O4.C2H6/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18;1-2/h1-8H,(H,15,16)(H,17,18);1-2H3
InChIKeyXQTXAXXUGDVIEB-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.78
Rot. Bonds3

About 3-(4-carboxyphenyl)benzoic acid;ethane

3-(4-carboxyphenyl)benzoic acid;ethane (PubChem CID 144908404) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(4-carboxyphenyl)benzoic acid;ethane.

Molecular Properties

Compound Name3-(4-carboxyphenyl)benzoic acid;ethane
PubChem CID144908404
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3-(4-carboxyphenyl)benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H10O4.C2H6/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18;1-2/h1-8H,(H,15,16)(H,17,18);1-2H3
InChIKeyXQTXAXXUGDVIEB-UHFFFAOYSA-N
XLogP3.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(4-chlorophenyl)benzoic acid
CID 2757419
4-[3-(2-aminoacetyl)phenyl]benzoic acid
CID 170860911
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
ethane;4-phenylbenzoic acid;propane
CID 156791718
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
4-(3-aminophenyl)benzoic acid;hydrochloride
CID 2756354
3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 82543496
3-(4-butylphenyl)benzoic acid
CID 2757303
potassium;hydride;4-phenylbenzoic acid
CID 173045180

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxyphenyl)benzoic acid;ethane?
The IUPAC name of 3-(4-carboxyphenyl)benzoic acid;ethane (CID 144908404) is 3-(4-carboxyphenyl)benzoic acid;ethane.
What is the SMILES notation for 3-(4-carboxyphenyl)benzoic acid;ethane?
The canonical SMILES for 3-(4-carboxyphenyl)benzoic acid;ethane is CC.O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-carboxyphenyl)benzoic acid;ethane?
The InChIKey is XQTXAXXUGDVIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C2H6/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18;1-2/h1-8H,(H,15,16)(H,17,18);1-2H3.
What are the key properties of 3-(4-carboxyphenyl)benzoic acid;ethane?
3-(4-carboxyphenyl)benzoic acid;ethane has a molecular weight of 272.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxyphenyl)benzoic acid;ethane is sourced from PubChem (CID 144908404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).