2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid

C19H20ClNO3 — CID 127042459

IUPAC2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C19H20ClNO3/c1-2-15(19(23)24)11-13-3-7-16(8-4-13)18(22)21-12-14-5-9-17(20)10-6-14/h3-10,15H,2,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyXCBROCCYANLSNG-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.92
Rot. Bonds7

About 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid

2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 127042459) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID127042459
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C19H20ClNO3/c1-2-15(19(23)24)11-13-3-7-16(8-4-13)18(22)21-12-14-5-9-17(20)10-6-14/h3-10,15H,2,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyXCBROCCYANLSNG-UHFFFAOYSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid (CID 127042459) is 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is XCBROCCYANLSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-2-15(19(23)24)11-13-3-7-16(8-4-13)18(22)21-12-14-5-9-17(20)10-6-14/h3-10,15H,2,11-12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 345.83 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 127042459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).