4-chloro-4-phenyloctadecan-3-one

C24H39ClO — CID 70425101

IUPAC4-chloro-4-phenyloctadecan-3-one
SMILESCCCCCCCCCCCCCCC(Cl)(C(=O)CC)c1ccccc1
InChIInChI=1S/C24H39ClO/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24(25,23(26)4-2)22-19-16-15-17-20-22/h15-17,19-20H,3-14,18,21H2,1-2H3
InChIKeyHASIQNKSCDQQCV-UHFFFAOYSA-N
MW379.03 g/mol
LogP8.19
Rot. Bonds16

About 4-chloro-4-phenyloctadecan-3-one

4-chloro-4-phenyloctadecan-3-one (PubChem CID 70425101) has the molecular formula C24H39ClO and a molecular weight of 379.03 g/mol. Its IUPAC name is 4-chloro-4-phenyloctadecan-3-one.

Molecular Properties

Compound Name4-chloro-4-phenyloctadecan-3-one
PubChem CID70425101
Molecular FormulaC24H39ClO
Molecular Weight379.03 g/mol
Exact Mass378.27
IUPAC Name4-chloro-4-phenyloctadecan-3-one
SMILESCCCCCCCCCCCCCCC(Cl)(C(=O)CC)c1ccccc1
InChIInChI=1S/C24H39ClO/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24(25,23(26)4-2)22-19-16-15-17-20-22/h15-17,19-20H,3-14,18,21H2,1-2H3
InChIKeyHASIQNKSCDQQCV-UHFFFAOYSA-N
XLogP8.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.03
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-4-phenyloctadecan-3-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

2-nonyl-2-phenylpropanedioic acid
CID 70554602
calcium bis(2,3-dichloro-2-phenyloctadecanoate)
CID 158890441
2-methyl-2-phenyldecanoic acid
CID 154177551
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2,2-diphenyltridecan-7-one
CID 91284823
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
1,1-difluoroheptylbenzene
CID 12070547
(2-chloro-2-methyl-3-phenylnonadecan-3-yl)benzene
CID 21418823
15-phenylnonacosan-15-ylbenzene
CID 141310981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-phenyloctadecan-3-one?
The IUPAC name of 4-chloro-4-phenyloctadecan-3-one (CID 70425101) is 4-chloro-4-phenyloctadecan-3-one.
What is the SMILES notation for 4-chloro-4-phenyloctadecan-3-one?
The canonical SMILES for 4-chloro-4-phenyloctadecan-3-one is CCCCCCCCCCCCCCC(Cl)(C(=O)CC)c1ccccc1.
What is the InChIKey of 4-chloro-4-phenyloctadecan-3-one?
The InChIKey is HASIQNKSCDQQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClO/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24(25,23(26)4-2)22-19-16-15-17-20-22/h15-17,19-20H,3-14,18,21H2,1-2H3.
What are the key properties of 4-chloro-4-phenyloctadecan-3-one?
4-chloro-4-phenyloctadecan-3-one has a molecular weight of 379.03 g/mol, XLogP of 8.19, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-phenyloctadecan-3-one is sourced from PubChem (CID 70425101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).