2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid

C24H21ClFNO5 — CID 110076933

IUPAC2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2Cl)C(=O)COc2c(F)cccc2C(=O)O)cc1
InChIInChI=1S/C24H21ClFNO5/c1-31-18-11-9-16(10-12-18)13-27(14-17-5-2-3-7-20(17)25)22(28)15-32-23-19(24(29)30)6-4-8-21(23)26/h2-12H,13-15H2,1H3,(H,29,30)
InChIKeyXTJNRRAFFFWVAR-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.79
Rot. Bonds9

About 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid

2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid (PubChem CID 110076933) has the molecular formula C24H21ClFNO5 and a molecular weight of 457.89 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
PubChem CID110076933
Molecular FormulaC24H21ClFNO5
Molecular Weight457.89 g/mol
Exact Mass457.11
IUPAC Name2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2Cl)C(=O)COc2c(F)cccc2C(=O)O)cc1
InChIInChI=1S/C24H21ClFNO5/c1-31-18-11-9-16(10-12-18)13-27(14-17-5-2-3-7-20(17)25)22(28)15-32-23-19(24(29)30)6-4-8-21(23)26/h2-12H,13-15H2,1H3,(H,29,30)
InChIKeyXTJNRRAFFFWVAR-UHFFFAOYSA-N
XLogP4.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076967
2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076822
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
3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160992
2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
CID 110076904
2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110077023
2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
CID 110160983
N-[(2-chlorophenyl)methyl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 78768556
2-[2-[benzyl-[(4-ethoxyphenyl)methyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 110076846
N,N-dibenzyl-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888618
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]benzoic acid
CID 2310232

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The IUPAC name of 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid (CID 110076933) is 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid is COc1ccc(CN(Cc2ccccc2Cl)C(=O)COc2c(F)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The InChIKey is XTJNRRAFFFWVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO5/c1-31-18-11-9-16(10-12-18)13-27(14-17-5-2-3-7-20(17)25)22(28)15-32-23-19(24(29)30)6-4-8-21(23)26/h2-12H,13-15H2,1H3,(H,29,30).
What are the key properties of 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid has a molecular weight of 457.89 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 110076933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).