3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid

C25H30ClNO2 — CID 123197107

IUPAC3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid
SMILESCCC(Nc1ccc(C)c(CCC2=CCC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C25H30ClNO2/c1-4-24(20-10-12-23(26)17(3)13-20)27-22-11-5-16(2)19(15-22)8-6-18-7-9-21(14-18)25(28)29/h5,7,10-13,15,21,24,27H,4,6,8-9,14H2,1-3H3,(H,28,29)
InChIKeyCUARDROKFTYAKR-UHFFFAOYSA-N
MW411.97 g/mol
LogP6.87
Rot. Bonds8

About 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid

3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 123197107) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID123197107
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC Name3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid
SMILESCCC(Nc1ccc(C)c(CCC2=CCC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C25H30ClNO2/c1-4-24(20-10-12-23(26)17(3)13-20)27-22-11-5-16(2)19(15-22)8-6-18-7-9-21(14-18)25(28)29/h5,7,10-13,15,21,24,27H,4,6,8-9,14H2,1-3H3,(H,28,29)
InChIKeyCUARDROKFTYAKR-UHFFFAOYSA-N
XLogP6.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid (CID 123197107) is 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid is CCC(Nc1ccc(C)c(CCC2=CCC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is CUARDROKFTYAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO2/c1-4-24(20-10-12-23(26)17(3)13-20)27-22-11-5-16(2)19(15-22)8-6-18-7-9-21(14-18)25(28)29/h5,7,10-13,15,21,24,27H,4,6,8-9,14H2,1-3H3,(H,28,29).
What are the key properties of 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid?
3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 411.97 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-methylphenyl]ethyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 123197107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).