4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid

C21H20O4 — CID 139981573

IUPAC4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid
SMILESC=Cc1cc(C(C)(C)c2ccc(C(=O)O)c(C=C)c2)ccc1C(=O)O
InChIInChI=1S/C21H20O4/c1-5-13-11-15(7-9-17(13)19(22)23)21(3,4)16-8-10-18(20(24)25)14(6-2)12-16/h5-12H,1-2H2,3-4H3,(H,22,23)(H,24,25)
InChIKeyISJMTJWTXHCFTG-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.69
Rot. Bonds6

About 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid

4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid (PubChem CID 139981573) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid
PubChem CID139981573
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid
SMILESC=Cc1cc(C(C)(C)c2ccc(C(=O)O)c(C=C)c2)ccc1C(=O)O
InChIInChI=1S/C21H20O4/c1-5-13-11-15(7-9-17(13)19(22)23)21(3,4)16-8-10-18(20(24)25)14(6-2)12-16/h5-12H,1-2H2,3-4H3,(H,22,23)(H,24,25)
InChIKeyISJMTJWTXHCFTG-UHFFFAOYSA-N
XLogP4.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
2-ethenylterephthalic acid
CID 21087698
4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
CID 139984801
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
4-tert-butyl-2-formylbenzoic acid
CID 170900961
2-ethenyl-4-iodobenzoic acid
CID 147251599
1-(4-tert-butyl-2-ethenylphenyl)-N-methylethanimine
CID 129173680
benzoic acid;2-ethenylbenzoic acid
CID 158841861
2-ethenylbenzoic acid;europium
CID 174925184
2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 67540721
2-ethenyl-4-[ethyl(propyl)amino]benzoic acid
CID 70518860
calcium;2-ethenylbenzoic acid;hydride
CID 174462542

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid?
The IUPAC name of 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid (CID 139981573) is 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid.
What is the SMILES notation for 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid?
The canonical SMILES for 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid is C=Cc1cc(C(C)(C)c2ccc(C(=O)O)c(C=C)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid?
The InChIKey is ISJMTJWTXHCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-5-13-11-15(7-9-17(13)19(22)23)21(3,4)16-8-10-18(20(24)25)14(6-2)12-16/h5-12H,1-2H2,3-4H3,(H,22,23)(H,24,25).
What are the key properties of 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid?
4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid is sourced from PubChem (CID 139981573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).