2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid

C26H25F2NO6 — CID 110077023

IUPAC2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
SMILESCOc1ccc(CN(CCc2ccc(F)cc2)C(=O)COc2c(F)cccc2C(=O)O)cc1OC
InChIInChI=1S/C26H25F2NO6/c1-33-22-11-8-18(14-23(22)34-2)15-29(13-12-17-6-9-19(27)10-7-17)24(30)16-35-25-20(26(31)32)4-3-5-21(25)28/h3-11,14H,12-13,15-16H2,1-2H3,(H,31,32)
InChIKeyOFKJLMYQBNPFFN-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.33
Rot. Bonds11

About 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid

2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid (PubChem CID 110077023) has the molecular formula C26H25F2NO6 and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
PubChem CID110077023
Molecular FormulaC26H25F2NO6
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
SMILESCOc1ccc(CN(CCc2ccc(F)cc2)C(=O)COc2c(F)cccc2C(=O)O)cc1OC
InChIInChI=1S/C26H25F2NO6/c1-33-22-11-8-18(14-23(22)34-2)15-29(13-12-17-6-9-19(27)10-7-17)24(30)16-35-25-20(26(31)32)4-3-5-21(25)28/h3-11,14H,12-13,15-16H2,1-2H3,(H,31,32)
InChIKeyOFKJLMYQBNPFFN-UHFFFAOYSA-N
XLogP4.33
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid
CID 110076958
3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160992
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
2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid
CID 10008181
5-chloro-2-[2-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]-2-oxoethoxy]benzoic acid
CID 110077002
2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076933
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55332541
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431
2-[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethoxy]-N-phenylbenzamide
CID 27876771
2-(4-bromo-2-fluorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 28546890

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid (CID 110077023) is 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid is COc1ccc(CN(CCc2ccc(F)cc2)C(=O)COc2c(F)cccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The InChIKey is OFKJLMYQBNPFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO6/c1-33-22-11-8-18(14-23(22)34-2)15-29(13-12-17-6-9-19(27)10-7-17)24(30)16-35-25-20(26(31)32)4-3-5-21(25)28/h3-11,14H,12-13,15-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid has a molecular weight of 485.48 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 110077023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).