2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid

C25H24ClNO6 — CID 110076904

IUPAC2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
SMILESCOc1ccc(OC)c(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C25H24ClNO6/c1-31-20-9-11-22(32-2)18(12-20)15-27(14-17-6-4-3-5-7-17)24(28)16-33-23-10-8-19(26)13-21(23)25(29)30/h3-13H,14-16H2,1-2H3,(H,29,30)
InChIKeyXKXASQADRMEDGN-UHFFFAOYSA-N
MW469.92 g/mol
LogP4.66
Rot. Bonds10

About 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid

2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid (PubChem CID 110076904) has the molecular formula C25H24ClNO6 and a molecular weight of 469.92 g/mol. Its IUPAC name is 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
PubChem CID110076904
Molecular FormulaC25H24ClNO6
Molecular Weight469.92 g/mol
Exact Mass469.13
IUPAC Name2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
SMILESCOc1ccc(OC)c(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C25H24ClNO6/c1-31-20-9-11-22(32-2)18(12-20)15-27(14-17-6-4-3-5-7-17)24(28)16-33-23-10-8-19(26)13-21(23)25(29)30/h3-13H,14-16H2,1-2H3,(H,29,30)
InChIKeyXKXASQADRMEDGN-UHFFFAOYSA-N
XLogP4.66
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076938
5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid
CID 110077002
2-[2-[benzyl-[(4-ethoxyphenyl)methyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 110076846
2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
CID 129453748
N-(5-chloro-2-phenylmethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 143430294
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-ethylacetamide
CID 112978890
2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076933
5-chloro-2-[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethoxy]-N-phenylbenzamide
CID 24578784
2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
CID 110160983
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
2-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 103046283
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid?
The IUPAC name of 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid (CID 110076904) is 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid?
The canonical SMILES for 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid is COc1ccc(OC)c(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid?
The InChIKey is XKXASQADRMEDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO6/c1-31-20-9-11-22(32-2)18(12-20)15-27(14-17-6-4-3-5-7-17)24(28)16-33-23-10-8-19(26)13-21(23)25(29)30/h3-13H,14-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid?
2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid has a molecular weight of 469.92 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid is sourced from PubChem (CID 110076904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).