3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid

C21H16O4 — CID 22140273

IUPAC3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)cc(C(C)(C)c2cc(C#C)cc(C(=O)O)c2)c1
InChIInChI=1S/C21H16O4/c1-5-13-7-15(19(22)23)11-17(9-13)21(3,4)18-10-14(6-2)8-16(12-18)20(24)25/h1-2,7-12H,3-4H3,(H,22,23)(H,24,25)
InChIKeyWELUKMVAFPYDKO-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.37
Rot. Bonds4

About 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid

3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid (PubChem CID 22140273) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
PubChem CID22140273
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)cc(C(C)(C)c2cc(C#C)cc(C(=O)O)c2)c1
InChIInChI=1S/C21H16O4/c1-5-13-7-15(19(22)23)11-17(9-13)21(3,4)18-10-14(6-2)8-16(12-18)20(24)25/h1-2,7-12H,3-4H3,(H,22,23)(H,24,25)
InChIKeyWELUKMVAFPYDKO-UHFFFAOYSA-N
XLogP3.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid
CID 139969748
3-tert-butyl-5-cyanobenzoic acid
CID 24729629
3-(diacetylamino)-5-ethynylbenzoic acid
CID 156684997
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 162340862
3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid
CID 139964463
3-ethynylbenzoic acid
CID 15897047
3-(3-carboxyphenyl)-5-ethynylbenzoic acid
CID 139969699
3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid
CID 86238090
5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 59499557
4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
CID 22140387
(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate
CID 137380238

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid?
The IUPAC name of 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid (CID 22140273) is 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid.
What is the SMILES notation for 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid?
The canonical SMILES for 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid is C#Cc1cc(C(=O)O)cc(C(C)(C)c2cc(C#C)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid?
The InChIKey is WELUKMVAFPYDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-5-13-7-15(19(22)23)11-17(9-13)21(3,4)18-10-14(6-2)8-16(12-18)20(24)25/h1-2,7-12H,3-4H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid?
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid has a molecular weight of 332.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid is sourced from PubChem (CID 22140273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).