2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid

C17H16FNO5 — CID 45419477

IUPAC2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid
SMILESCOc1ccc(OCC(=O)NCc2ccc(F)cc2)c(C(=O)O)c1
InChIInChI=1S/C17H16FNO5/c1-23-13-6-7-15(14(8-13)17(21)22)24-10-16(20)19-9-11-2-4-12(18)5-3-11/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyBCYUYDPACNZHSX-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid

2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid (PubChem CID 45419477) has the molecular formula C17H16FNO5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid
PubChem CID45419477
Molecular FormulaC17H16FNO5
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid
SMILESCOc1ccc(OCC(=O)NCc2ccc(F)cc2)c(C(=O)O)c1
InChIInChI=1S/C17H16FNO5/c1-23-13-6-7-15(14(8-13)17(21)22)24-10-16(20)19-9-11-2-4-12(18)5-3-11/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyBCYUYDPACNZHSX-UHFFFAOYSA-N
XLogP2.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-4-methoxyphenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18077065
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 7919164
5-methoxy-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45304182
2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
2-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27256771
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924977
2-(4-fluorophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9012523
N-benzyl-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]benzamide
CID 7981561
2-(2-chloro-4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 9427637
2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]-4-methoxybenzamide
CID 18085820
2-(4-bromo-2-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1287772
2-(2-acetyl-4-fluorophenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 17401947

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid (CID 45419477) is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid is COc1ccc(OCC(=O)NCc2ccc(F)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid?
The InChIKey is BCYUYDPACNZHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5/c1-23-13-6-7-15(14(8-13)17(21)22)24-10-16(20)19-9-11-2-4-12(18)5-3-11/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid?
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid has a molecular weight of 333.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 45419477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).