1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one

C26H41ClO — CID 142784230

IUPAC1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one
SMILESCCCCCCCCCCCCCCC(C(=O)Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C26H41ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(23-17-18-23)26(28)21-22-15-19-24(27)20-16-22/h15-16,19-20,23,25H,2-14,17-18,21H2,1H3
InChIKeyRMWXSARYCZJKPL-UHFFFAOYSA-N
MW405.07 g/mol
LogP8.57
Rot. Bonds17

About 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one

1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one (PubChem CID 142784230) has the molecular formula C26H41ClO and a molecular weight of 405.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one
PubChem CID142784230
Molecular FormulaC26H41ClO
Molecular Weight405.07 g/mol
Exact Mass404.28
IUPAC Name1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one
SMILESCCCCCCCCCCCCCCC(C(=O)Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C26H41ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(23-17-18-23)26(28)21-22-15-19-24(27)20-16-22/h15-16,19-20,23,25H,2-14,17-18,21H2,1H3
InChIKeyRMWXSARYCZJKPL-UHFFFAOYSA-N
XLogP8.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.07
LogP ≤ 58.57
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one (CID 142784230) is 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one is CCCCCCCCCCCCCCC(C(=O)Cc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one?
The InChIKey is RMWXSARYCZJKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(23-17-18-23)26(28)21-22-15-19-24(27)20-16-22/h15-16,19-20,23,25H,2-14,17-18,21H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one?
1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one has a molecular weight of 405.07 g/mol, XLogP of 8.57, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one is sourced from PubChem (CID 142784230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).