8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid

C23H27ClO3 — CID 154097298

IUPAC8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)(Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C23H27ClO3/c1-18(25)23(20-12-5-4-6-13-20,16-10-3-2-7-15-22(26)27)17-19-11-8-9-14-21(19)24/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3,(H,26,27)
InChIKeyIIBWJNKHTWUOBM-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.83
Rot. Bonds11

About 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid

8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid (PubChem CID 154097298) has the molecular formula C23H27ClO3 and a molecular weight of 386.92 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid
PubChem CID154097298
Molecular FormulaC23H27ClO3
Molecular Weight386.92 g/mol
Exact Mass386.16
IUPAC Name8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)(Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C23H27ClO3/c1-18(25)23(20-12-5-4-6-13-20,16-10-3-2-7-15-22(26)27)17-19-11-8-9-14-21(19)24/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3,(H,26,27)
InChIKeyIIBWJNKHTWUOBM-UHFFFAOYSA-N
XLogP5.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-phenyldecanedioic acid
CID 159619008
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
3-butyl-3-phenylheptan-2-one
CID 11776692
8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid
CID 21397410
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
CID 39369198
2-butyl-2-phenylpentanedioic acid
CID 67892428
1-(2-chlorophenyl)decan-2-one
CID 63409482
3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid
CID 175202961
5-(2-chlorophenyl)-4-oxopentanoic acid
CID 66338254
6-oxo-5,5-diphenyloctanoic acid
CID 19981505

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid?
The IUPAC name of 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid (CID 154097298) is 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid.
What is the SMILES notation for 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid?
The canonical SMILES for 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid is CC(=O)C(CCCCCCC(=O)O)(Cc1ccccc1Cl)c1ccccc1.
What is the InChIKey of 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid?
The InChIKey is IIBWJNKHTWUOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO3/c1-18(25)23(20-12-5-4-6-13-20,16-10-3-2-7-15-22(26)27)17-19-11-8-9-14-21(19)24/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3,(H,26,27).
What are the key properties of 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid?
8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid has a molecular weight of 386.92 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid is sourced from PubChem (CID 154097298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).