1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid

C27H36ClNO2 — CID 125489500

IUPAC1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid
SMILESCc1ccc(C[C@H](CCCCCCCN2CC(C(=O)O)C2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C27H36ClNO2/c1-20-12-13-22(15-21(20)2)16-23(24-10-8-11-26(28)17-24)9-6-4-3-5-7-14-29-18-25(19-29)27(30)31/h8,10-13,15,17,23,25H,3-7,9,14,16,18-19H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyHXJXUUQICRCHTM-QHCPKHFHSA-N
MW442.04 g/mol
LogP6.64
Rot. Bonds12

About 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid

1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid (PubChem CID 125489500) has the molecular formula C27H36ClNO2 and a molecular weight of 442.04 g/mol. Its IUPAC name is 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid
PubChem CID125489500
Molecular FormulaC27H36ClNO2
Molecular Weight442.04 g/mol
Exact Mass441.24
IUPAC Name1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid
SMILESCc1ccc(C[C@H](CCCCCCCN2CC(C(=O)O)C2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C27H36ClNO2/c1-20-12-13-22(15-21(20)2)16-23(24-10-8-11-26(28)17-24)9-6-4-3-5-7-14-29-18-25(19-29)27(30)31/h8,10-13,15,17,23,25H,3-7,9,14,16,18-19H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyHXJXUUQICRCHTM-QHCPKHFHSA-N
XLogP6.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.04
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 76517975
1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 90659696
2-(3-chlorophenyl)-3-(3,4-dimethylphenyl)propan-1-ol
CID 79443229
4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene
CID 144683400
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
CID 123635712
1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 118142620
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528397
1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 90332091
5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid
CID 157410806
1-[2-(4-propan-2-ylphenyl)ethyl]azetidine-3-carboxylic acid
CID 122046852

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid (CID 125489500) is 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid is Cc1ccc(C[C@H](CCCCCCCN2CC(C(=O)O)C2)c2cccc(Cl)c2)cc1C.
What is the InChIKey of 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid?
The InChIKey is HXJXUUQICRCHTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36ClNO2/c1-20-12-13-22(15-21(20)2)16-23(24-10-8-11-26(28)17-24)9-6-4-3-5-7-14-29-18-25(19-29)27(30)31/h8,10-13,15,17,23,25H,3-7,9,14,16,18-19H2,1-2H3,(H,30,31)/t23-/m0/s1.
What are the key properties of 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid?
1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid has a molecular weight of 442.04 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 125489500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).