7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid

C20H23ClO2 — CID 15667437

IUPAC7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClO2/c21-19-9-6-5-8-18(19)15-17-13-11-16(12-14-17)7-3-1-2-4-10-20(22)23/h5-6,8-9,11-14H,1-4,7,10,15H2,(H,22,23)
InChIKeyAGLPOTLGOOLBGL-UHFFFAOYSA-N
MW330.86 g/mol
LogP5.51
Rot. Bonds9

About 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid

7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid (PubChem CID 15667437) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid
PubChem CID15667437
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Name7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClO2/c21-19-9-6-5-8-18(19)15-17-13-11-16(12-14-17)7-3-1-2-4-10-20(22)23/h5-6,8-9,11-14H,1-4,7,10,15H2,(H,22,23)
InChIKeyAGLPOTLGOOLBGL-UHFFFAOYSA-N
XLogP5.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 55.51
H-Bond Donors ≤ 51
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 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid (CID 15667437) is 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid is O=C(O)CCCCCCc1ccc(Cc2ccccc2Cl)cc1.
What is the InChIKey of 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid?
The InChIKey is AGLPOTLGOOLBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO2/c21-19-9-6-5-8-18(19)15-17-13-11-16(12-14-17)7-3-1-2-4-10-20(22)23/h5-6,8-9,11-14H,1-4,7,10,15H2,(H,22,23).
What are the key properties of 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid?
7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid has a molecular weight of 330.86 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid is sourced from PubChem (CID 15667437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).