4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid

C23H24O4 — CID 139984801

IUPAC4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(C)(C)c2ccc(C(=O)O)c(CC=C)c2)ccc1C(=O)O
InChIInChI=1S/C23H24O4/c1-5-7-15-13-17(9-11-19(15)21(24)25)23(3,4)18-10-12-20(22(26)27)16(14-18)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3,(H,24,25)(H,26,27)
InChIKeyXDGNXSOBVCOJFR-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.87
Rot. Bonds8

About 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid

4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid (PubChem CID 139984801) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
PubChem CID139984801
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(C)(C)c2ccc(C(=O)O)c(CC=C)c2)ccc1C(=O)O
InChIInChI=1S/C23H24O4/c1-5-7-15-13-17(9-11-19(15)21(24)25)23(3,4)18-10-12-20(22(26)27)16(14-18)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3,(H,24,25)(H,26,27)
InChIKeyXDGNXSOBVCOJFR-UHFFFAOYSA-N
XLogP4.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid
CID 139981573
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
4-[2-(4-carboxy-2-prop-2-enylphenyl)propan-2-yl]-3-prop-2-enylbenzoic acid
CID 139984782
1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 19042683
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2-prop-2-enylbenzoic acid
CID 2752991
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
2-prop-2-enyl-4-[2-(3-prop-2-enylphenyl)propan-2-yl]phenol
CID 139341266
8-prop-2-enylnaphthalene-1,6-dicarboxylic acid
CID 139984792
1-(2-methoxyethoxy)-4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 144907753
4-tert-butyl-2-prop-2-enylaniline
CID 18363647
3,5-bis(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984848

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid?
The IUPAC name of 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid (CID 139984801) is 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid.
What is the SMILES notation for 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid?
The canonical SMILES for 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid is C=CCc1cc(C(C)(C)c2ccc(C(=O)O)c(CC=C)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid?
The InChIKey is XDGNXSOBVCOJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-5-7-15-13-17(9-11-19(15)21(24)25)23(3,4)18-10-12-20(22(26)27)16(14-18)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid?
4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid has a molecular weight of 364.44 g/mol, XLogP of 4.87, 8 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-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid is sourced from PubChem (CID 139984801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).