4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid

C24H29ClO2 — CID 143611519

IUPAC4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid
SMILESCc1cccc(CCC2C(Cl)CC[C@@H]2CCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C24H29ClO2/c1-16-4-3-5-19(17(16)2)12-14-22-20(13-15-23(22)25)9-6-18-7-10-21(11-8-18)24(26)27/h3-5,7-8,10-11,20,22-23H,6,9,12-15H2,1-2H3,(H,26,27)/t20-,22?,23?/m0/s1
InChIKeyVZEFFNLYGIBURS-RBKXMNCYSA-N
MW384.95 g/mol
LogP6.20
Rot. Bonds7

About 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid

4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid (PubChem CID 143611519) has the molecular formula C24H29ClO2 and a molecular weight of 384.95 g/mol. Its IUPAC name is 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid
PubChem CID143611519
Molecular FormulaC24H29ClO2
Molecular Weight384.95 g/mol
Exact Mass384.19
IUPAC Name4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid
SMILESCc1cccc(CCC2C(Cl)CC[C@@H]2CCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C24H29ClO2/c1-16-4-3-5-19(17(16)2)12-14-22-20(13-15-23(22)25)9-6-18-7-10-21(11-8-18)24(26)27/h3-5,7-8,10-11,20,22-23H,6,9,12-15H2,1-2H3,(H,26,27)/t20-,22?,23?/m0/s1
InChIKeyVZEFFNLYGIBURS-RBKXMNCYSA-N
XLogP6.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid (CID 143611519) is 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid is Cc1cccc(CCC2C(Cl)CC[C@@H]2CCc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid?
The InChIKey is VZEFFNLYGIBURS-RBKXMNCYSA-N. The full InChI is InChI=1S/C24H29ClO2/c1-16-4-3-5-19(17(16)2)12-14-22-20(13-15-23(22)25)9-6-18-7-10-21(11-8-18)24(26)27/h3-5,7-8,10-11,20,22-23H,6,9,12-15H2,1-2H3,(H,26,27)/t20-,22?,23?/m0/s1.
What are the key properties of 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid?
4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid has a molecular weight of 384.95 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-3-chloro-2-[2-(2,3-dimethylphenyl)ethyl]cyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 143611519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).