5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid

C26H26ClNO6 — CID 110077002

IUPAC5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid
SMILESCOc1cccc(CN(CCc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)c1OC
InChIInChI=1S/C26H26ClNO6/c1-32-23-10-6-9-19(25(23)33-2)16-28(14-13-18-7-4-3-5-8-18)24(29)17-34-22-12-11-20(27)15-21(22)26(30)31/h3-12,15H,13-14,16-17H2,1-2H3,(H,30,31)
InChIKeyMABXHQUQIBJDIN-UHFFFAOYSA-N
MW483.95 g/mol
LogP4.71
Rot. Bonds11

About 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid

5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 110077002) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid
PubChem CID110077002
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid
SMILESCOc1cccc(CN(CCc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)c1OC
InChIInChI=1S/C26H26ClNO6/c1-32-23-10-6-9-19(25(23)33-2)16-28(14-13-18-7-4-3-5-8-18)24(29)17-34-22-12-11-20(27)15-21(22)26(30)31/h3-12,15H,13-14,16-17H2,1-2H3,(H,30,31)
InChIKeyMABXHQUQIBJDIN-UHFFFAOYSA-N
XLogP4.71
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
CID 110076904
2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
CID 110160983
5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076938
3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160992
2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110077023
2-[2-[benzyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
CID 129453748
2-(2,4-dichlorophenoxy)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 56764008
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
CID 45417869
2,5-dichloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 18112013
2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid
CID 110076958
N-(2-aminoethyl)-2-(2-chlorophenoxy)-N-(2-phenylethyl)acetamide
CID 120885508
N-(2-aminoethyl)-2-(2,6-dimethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 120885592

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid (CID 110077002) is 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid is COc1cccc(CN(CCc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)O)c1OC.
What is the InChIKey of 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is MABXHQUQIBJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-32-23-10-6-9-19(25(23)33-2)16-28(14-13-18-7-4-3-5-8-18)24(29)17-34-22-12-11-20(27)15-21(22)26(30)31/h3-12,15H,13-14,16-17H2,1-2H3,(H,30,31).
What are the key properties of 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid?
5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 483.95 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 110077002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).