2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid

C16H14ClNO4 — CID 45417869

IUPAC2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
SMILESO=C(COc1ccc(Cl)cc1C(=O)O)NCc1ccccc1
InChIInChI=1S/C16H14ClNO4/c17-12-6-7-14(13(8-12)16(20)21)22-10-15(19)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyBLCOBCXKDCSYIQ-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.73
Rot. Bonds6

About 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid

2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid (PubChem CID 45417869) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
PubChem CID45417869
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
SMILESO=C(COc1ccc(Cl)cc1C(=O)O)NCc1ccccc1
InChIInChI=1S/C16H14ClNO4/c17-12-6-7-14(13(8-12)16(20)21)22-10-15(19)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyBLCOBCXKDCSYIQ-UHFFFAOYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanamide
CID 60608572
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 43216932
N-benzyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80712025
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 108767736
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 60676595
2-(2-bromo-4-chlorophenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 1287444
2-(2-bromo-4-chlorophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 1289065
2-(2-bromo-4-chlorophenoxy)-N-[(3-fluorophenyl)methyl]acetamide
CID 46447882
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
2-(2-amino-4-bromophenoxy)-N-benzylacetamide
CID 65429040
5-chloro-2-[2-(3,5-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 45417864

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid?
The IUPAC name of 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid (CID 45417869) is 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid?
The canonical SMILES for 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid is O=C(COc1ccc(Cl)cc1C(=O)O)NCc1ccccc1.
What is the InChIKey of 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid?
The InChIKey is BLCOBCXKDCSYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c17-12-6-7-14(13(8-12)16(20)21)22-10-15(19)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid?
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid has a molecular weight of 319.74 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid is sourced from PubChem (CID 45417869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).