1-(4-chlorophenyl)octadecan-1-one

C24H39ClO — CID 3660100

IUPAC1-(4-chlorophenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H39ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)22-18-20-23(25)21-19-22/h18-21H,2-17H2,1H3
InChIKeyADARCPFWNVTRSM-UHFFFAOYSA-N
MW379.03 g/mol
LogP8.78
Rot. Bonds17

About 1-(4-chlorophenyl)octadecan-1-one

1-(4-chlorophenyl)octadecan-1-one (PubChem CID 3660100) has the molecular formula C24H39ClO and a molecular weight of 379.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)octadecan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)octadecan-1-one
PubChem CID3660100
Molecular FormulaC24H39ClO
Molecular Weight379.03 g/mol
Exact Mass378.27
IUPAC Name1-(4-chlorophenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H39ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)22-18-20-23(25)21-19-22/h18-21H,2-17H2,1H3
InChIKeyADARCPFWNVTRSM-UHFFFAOYSA-N
XLogP8.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.03
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-[4-(2,4-dichlorobenzoyl)phenyl]nonan-1-one
CID 158169372
1-(4-chlorophenyl)-3-[methyl(pentyl)amino]propan-1-one
CID 62619023
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-phenylheptadecan-1-one
CID 577626
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)octadecan-1-one?
The IUPAC name of 1-(4-chlorophenyl)octadecan-1-one (CID 3660100) is 1-(4-chlorophenyl)octadecan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)octadecan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)octadecan-1-one?
The InChIKey is ADARCPFWNVTRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)22-18-20-23(25)21-19-22/h18-21H,2-17H2,1H3.
What are the key properties of 1-(4-chlorophenyl)octadecan-1-one?
1-(4-chlorophenyl)octadecan-1-one has a molecular weight of 379.03 g/mol, XLogP of 8.78, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)octadecan-1-one is sourced from PubChem (CID 3660100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).