3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid

C25H23ClFNO5 — CID 110160992

IUPAC3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
SMILESCOc1ccccc1CN(CCc1ccccc1F)C(=O)COc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C25H23ClFNO5/c1-32-22-12-5-3-8-18(22)15-28(14-13-17-7-2-4-11-21(17)27)23(29)16-33-24-19(25(30)31)9-6-10-20(24)26/h2-12H,13-16H2,1H3,(H,30,31)
InChIKeyRPDPBXLQWPDHBW-UHFFFAOYSA-N
MW471.91 g/mol
LogP4.84
Rot. Bonds10

About 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid

3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 110160992) has the molecular formula C25H23ClFNO5 and a molecular weight of 471.91 g/mol. Its IUPAC name is 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
PubChem CID110160992
Molecular FormulaC25H23ClFNO5
Molecular Weight471.91 g/mol
Exact Mass471.12
IUPAC Name3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
SMILESCOc1ccccc1CN(CCc1ccccc1F)C(=O)COc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C25H23ClFNO5/c1-32-22-12-5-3-8-18(22)15-28(14-13-17-7-2-4-11-21(17)27)23(29)16-33-24-19(25(30)31)9-6-10-20(24)26/h2-12H,13-16H2,1H3,(H,30,31)
InChIKeyRPDPBXLQWPDHBW-UHFFFAOYSA-N
XLogP4.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076933
2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110077023
2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid
CID 110076790
5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid
CID 110077002
2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid
CID 110076958
3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160995
2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076822
3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076967
3-chloro-2-(2-methoxyphenoxy)benzoic acid
CID 113434883
2-(2-fluorophenyl)ethyl-[[5-(2-hydroxyethyl)-2-methoxyphenyl]methyl]carbamic acid
CID 141189042
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 42709089
3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
CID 110076852

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid (CID 110160992) is 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid is COc1ccccc1CN(CCc1ccccc1F)C(=O)COc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The InChIKey is RPDPBXLQWPDHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO5/c1-32-22-12-5-3-8-18(22)15-28(14-13-17-7-2-4-11-21(17)27)23(29)16-33-24-19(25(30)31)9-6-10-20(24)26/h2-12H,13-16H2,1H3,(H,30,31).
What are the key properties of 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 471.91 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 110160992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).