4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid

C18H18ClNO3 — CID 3068595

IUPAC4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid
SMILESCN(C(=O)c1ccc(Cl)cc1)c1ccccc1CCCC(=O)O
InChIInChI=1S/C18H18ClNO3/c1-20(18(23)14-9-11-15(19)12-10-14)16-7-3-2-5-13(16)6-4-8-17(21)22/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,21,22)
InChIKeyMBJNPFAFGCCJCR-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.02
Rot. Bonds6

About 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid

4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid (PubChem CID 3068595) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid
PubChem CID3068595
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid
SMILESCN(C(=O)c1ccc(Cl)cc1)c1ccccc1CCCC(=O)O
InChIInChI=1S/C18H18ClNO3/c1-20(18(23)14-9-11-15(19)12-10-14)16-7-3-2-5-13(16)6-4-8-17(21)22/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,21,22)
InChIKeyMBJNPFAFGCCJCR-UHFFFAOYSA-N
XLogP4.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid?
The IUPAC name of 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid (CID 3068595) is 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid is CN(C(=O)c1ccc(Cl)cc1)c1ccccc1CCCC(=O)O.
What is the InChIKey of 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid?
The InChIKey is MBJNPFAFGCCJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-20(18(23)14-9-11-15(19)12-10-14)16-7-3-2-5-13(16)6-4-8-17(21)22/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,21,22).
What are the key properties of 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid?
4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid has a molecular weight of 331.80 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid is sourced from PubChem (CID 3068595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).