1-(2-chloro-3-methylphenyl)octadecan-1-one

C25H41ClO — CID 174846983

IUPAC1-(2-chloro-3-methylphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cccc(C)c1Cl
InChIInChI=1S/C25H41ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(27)23-20-18-19-22(2)25(23)26/h18-20H,3-17,21H2,1-2H3
InChIKeyHBKSUGMOCBPRAF-UHFFFAOYSA-N
MW393.06 g/mol
LogP9.09
Rot. Bonds17

About 1-(2-chloro-3-methylphenyl)octadecan-1-one

1-(2-chloro-3-methylphenyl)octadecan-1-one (PubChem CID 174846983) has the molecular formula C25H41ClO and a molecular weight of 393.06 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)octadecan-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-methylphenyl)octadecan-1-one
PubChem CID174846983
Molecular FormulaC25H41ClO
Molecular Weight393.06 g/mol
Exact Mass392.28
IUPAC Name1-(2-chloro-3-methylphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cccc(C)c1Cl
InChIInChI=1S/C25H41ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(27)23-20-18-19-22(2)25(23)26/h18-20H,3-17,21H2,1-2H3
InChIKeyHBKSUGMOCBPRAF-UHFFFAOYSA-N
XLogP9.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.06
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-3-methylphenyl)octadecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
CID 146009917
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(3-bromo-2-chlorophenyl)nonan-1-one
CID 114966915
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
3-amino-1-(2-chloro-3-methylphenyl)propan-1-one
CID 117287477
1-(2-chloro-3-methylphenyl)hex-5-en-1-one
CID 114974829
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)octadecan-1-one?
The IUPAC name of 1-(2-chloro-3-methylphenyl)octadecan-1-one (CID 174846983) is 1-(2-chloro-3-methylphenyl)octadecan-1-one.
What is the SMILES notation for 1-(2-chloro-3-methylphenyl)octadecan-1-one?
The canonical SMILES for 1-(2-chloro-3-methylphenyl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1cccc(C)c1Cl.
What is the InChIKey of 1-(2-chloro-3-methylphenyl)octadecan-1-one?
The InChIKey is HBKSUGMOCBPRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(27)23-20-18-19-22(2)25(23)26/h18-20H,3-17,21H2,1-2H3.
What are the key properties of 1-(2-chloro-3-methylphenyl)octadecan-1-one?
1-(2-chloro-3-methylphenyl)octadecan-1-one has a molecular weight of 393.06 g/mol, XLogP of 9.09, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenyl)octadecan-1-one is sourced from PubChem (CID 174846983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).