5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid

C24H21Cl2NO5 — CID 110076938

IUPAC5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2Cl)C(=O)COc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C24H21Cl2NO5/c1-31-19-9-6-16(7-10-19)13-27(14-17-4-2-3-5-21(17)26)23(28)15-32-22-11-8-18(25)12-20(22)24(29)30/h2-12H,13-15H2,1H3,(H,29,30)
InChIKeyIDCDXNLQUNHWQG-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.31
Rot. Bonds9

About 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid

5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 110076938) has the molecular formula C24H21Cl2NO5 and a molecular weight of 474.34 g/mol. Its IUPAC name is 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
PubChem CID110076938
Molecular FormulaC24H21Cl2NO5
Molecular Weight474.34 g/mol
Exact Mass473.08
IUPAC Name5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2Cl)C(=O)COc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C24H21Cl2NO5/c1-31-19-9-6-16(7-10-19)13-27(14-17-4-2-3-5-21(17)26)23(28)15-32-22-11-8-18(25)12-20(22)24(29)30/h2-12H,13-15H2,1H3,(H,29,30)
InChIKeyIDCDXNLQUNHWQG-UHFFFAOYSA-N
XLogP5.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid (CID 110076938) is 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid is COc1ccc(CN(Cc2ccccc2Cl)C(=O)COc2ccc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The InChIKey is IDCDXNLQUNHWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO5/c1-31-19-9-6-16(7-10-19)13-27(14-17-4-2-3-5-21(17)26)23(28)15-32-22-11-8-18(25)12-20(22)24(29)30/h2-12H,13-15H2,1H3,(H,29,30).
What are the key properties of 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 474.34 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 110076938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).