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

C23H19ClFNO4 — CID 110076822

IUPAC2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1OCC(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClFNO4/c24-18-11-9-17(10-12-18)14-26(13-16-5-2-1-3-6-16)21(27)15-30-22-19(23(28)29)7-4-8-20(22)25/h1-12H,13-15H2,(H,28,29)
InChIKeyXKCCGDSLGSKGSE-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.79
Rot. Bonds8

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

2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid (PubChem CID 110076822) has the molecular formula C23H19ClFNO4 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
PubChem CID110076822
Molecular FormulaC23H19ClFNO4
Molecular Weight427.86 g/mol
Exact Mass427.10
IUPAC Name2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1OCC(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClFNO4/c24-18-11-9-17(10-12-18)14-26(13-16-5-2-1-3-6-16)21(27)15-30-22-19(23(28)29)7-4-8-20(22)25/h1-12H,13-15H2,(H,28,29)
InChIKeyXKCCGDSLGSKGSE-UHFFFAOYSA-N
XLogP4.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076933
3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076967
2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid
CID 110076790
2-[(3-chlorophenyl)methoxy]-3-fluorobenzoic acid
CID 65124992
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269
2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110077023
N-[(4-tert-butylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxyacetamide
CID 141107916
[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820802
3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160992
N-(3-aminopropyl)-N-benzyl-2-(4-chlorophenoxy)acetamide
CID 120649279
N-benzyl-2-(3-chloro-4-fluorophenoxy)-N-ethylacetamide
CID 112778759
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The IUPAC name of 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid (CID 110076822) is 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1OCC(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
The InChIKey is XKCCGDSLGSKGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4/c24-18-11-9-17(10-12-18)14-26(13-16-5-2-1-3-6-16)21(27)15-30-22-19(23(28)29)7-4-8-20(22)25/h1-12H,13-15H2,(H,28,29).
What are the key properties of 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid?
2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid has a molecular weight of 427.86 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 110076822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).