2-phenyloctadecanoyl chloride

C24H39ClO — CID 154195260

IUPAC2-phenyloctadecanoyl chloride
SMILESCCCCCCCCCCCCCCCCC(C(=O)Cl)c1ccccc1
InChIInChI=1S/C24H39ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h15-17,19-20,23H,2-14,18,21H2,1H3
InChIKeyAEFZRWCLSJJSOV-UHFFFAOYSA-N
MW379.03 g/mol
LogP8.41
Rot. Bonds17

About 2-phenyloctadecanoyl chloride

2-phenyloctadecanoyl chloride (PubChem CID 154195260) has the molecular formula C24H39ClO and a molecular weight of 379.03 g/mol. Its IUPAC name is 2-phenyloctadecanoyl chloride.

Molecular Properties

Compound Name2-phenyloctadecanoyl chloride
PubChem CID154195260
Molecular FormulaC24H39ClO
Molecular Weight379.03 g/mol
Exact Mass378.27
IUPAC Name2-phenyloctadecanoyl chloride
SMILESCCCCCCCCCCCCCCCCC(C(=O)Cl)c1ccccc1
InChIInChI=1S/C24H39ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h15-17,19-20,23H,2-14,18,21H2,1H3
InChIKeyAEFZRWCLSJJSOV-UHFFFAOYSA-N
XLogP8.41
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 ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyloctadecanoate
CID 22742145
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
2-phenylheptanamide
CID 67221214
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
butyl 2-phenyltetradecanoate
CID 70564720
methyl 2-phenylheptanoate
CID 143443478
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
heptyl 2-phenylhexanoate
CID 67351180
propan-2-yl 2-phenylheptanoate
CID 11075819
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446

Frequently Asked Questions

What is the IUPAC name of 2-phenyloctadecanoyl chloride?
The IUPAC name of 2-phenyloctadecanoyl chloride (CID 154195260) is 2-phenyloctadecanoyl chloride.
What is the SMILES notation for 2-phenyloctadecanoyl chloride?
The canonical SMILES for 2-phenyloctadecanoyl chloride is CCCCCCCCCCCCCCCCC(C(=O)Cl)c1ccccc1.
What is the InChIKey of 2-phenyloctadecanoyl chloride?
The InChIKey is AEFZRWCLSJJSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h15-17,19-20,23H,2-14,18,21H2,1H3.
What are the key properties of 2-phenyloctadecanoyl chloride?
2-phenyloctadecanoyl chloride has a molecular weight of 379.03 g/mol, XLogP of 8.41, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyloctadecanoyl chloride is sourced from PubChem (CID 154195260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).