2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid

C26H26BrNO7 — CID 110160983

IUPAC2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
SMILESCOc1cccc(CN(Cc2ccccc2)C(=O)COc2c(OC)cc(Br)cc2C(=O)O)c1OC
InChIInChI=1S/C26H26BrNO7/c1-32-21-11-7-10-18(24(21)34-3)15-28(14-17-8-5-4-6-9-17)23(29)16-35-25-20(26(30)31)12-19(27)13-22(25)33-2/h4-13H,14-16H2,1-3H3,(H,30,31)
InChIKeyFBKNRVRYGPSNHQ-UHFFFAOYSA-N
MW544.40 g/mol
LogP4.78
Rot. Bonds11

About 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid

2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid (PubChem CID 110160983) has the molecular formula C26H26BrNO7 and a molecular weight of 544.40 g/mol. Its IUPAC name is 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
PubChem CID110160983
Molecular FormulaC26H26BrNO7
Molecular Weight544.40 g/mol
Exact Mass543.09
IUPAC Name2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
SMILESCOc1cccc(CN(Cc2ccccc2)C(=O)COc2c(OC)cc(Br)cc2C(=O)O)c1OC
InChIInChI=1S/C26H26BrNO7/c1-32-21-11-7-10-18(24(21)34-3)15-28(14-17-8-5-4-6-9-17)23(29)16-35-25-20(26(30)31)12-19(27)13-22(25)33-2/h4-13H,14-16H2,1-3H3,(H,30,31)
InChIKeyFBKNRVRYGPSNHQ-UHFFFAOYSA-N
XLogP4.78
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid
CID 110077002
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160995
2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
CID 110076904
N-benzyl-N-ethyl-2-(2-methoxyphenoxy)acetamide
CID 78762319
5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076938
2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid
CID 110076790
2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076933
methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 11103417
2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid
CID 110076958
N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504840
2-[2-[benzyl-[(4-ethoxyphenyl)methyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 110076846

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid?
The IUPAC name of 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid (CID 110160983) is 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid?
The canonical SMILES for 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid is COc1cccc(CN(Cc2ccccc2)C(=O)COc2c(OC)cc(Br)cc2C(=O)O)c1OC.
What is the InChIKey of 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid?
The InChIKey is FBKNRVRYGPSNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO7/c1-32-21-11-7-10-18(24(21)34-3)15-28(14-17-8-5-4-6-9-17)23(29)16-35-25-20(26(30)31)12-19(27)13-22(25)33-2/h4-13H,14-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid?
2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid has a molecular weight of 544.40 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid is sourced from PubChem (CID 110160983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).