4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid

C19H19Cl2NO4 — CID 20546928

IUPAC4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid
SMILESCOc1ccc(N(C)C(=O)c2ccc(Cl)cc2Cl)c(CCCC(=O)O)c1
InChIInChI=1S/C19H19Cl2NO4/c1-22(19(25)15-8-6-13(20)11-16(15)21)17-9-7-14(26-2)10-12(17)4-3-5-18(23)24/h6-11H,3-5H2,1-2H3,(H,23,24)
InChIKeyNTBAMDUYUJWWDI-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.69
Rot. Bonds7

About 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid

4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid (PubChem CID 20546928) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid
PubChem CID20546928
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid
SMILESCOc1ccc(N(C)C(=O)c2ccc(Cl)cc2Cl)c(CCCC(=O)O)c1
InChIInChI=1S/C19H19Cl2NO4/c1-22(19(25)15-8-6-13(20)11-16(15)21)17-9-7-14(26-2)10-12(17)4-3-5-18(23)24/h6-11H,3-5H2,1-2H3,(H,23,24)
InChIKeyNTBAMDUYUJWWDI-UHFFFAOYSA-N
XLogP4.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid?
The IUPAC name of 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid (CID 20546928) is 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid?
The canonical SMILES for 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid is COc1ccc(N(C)C(=O)c2ccc(Cl)cc2Cl)c(CCCC(=O)O)c1.
What is the InChIKey of 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid?
The InChIKey is NTBAMDUYUJWWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-22(19(25)15-8-6-13(20)11-16(15)21)17-9-7-14(26-2)10-12(17)4-3-5-18(23)24/h6-11H,3-5H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid?
4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid has a molecular weight of 396.27 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-dichlorobenzoyl)-methylamino]-5-methoxyphenyl]butanoic acid is sourced from PubChem (CID 20546928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).