2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid

C14H18ClNO6 — CID 171883931

IUPAC2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)cc1OCC(=O)O
InChIInChI=1S/C14H18ClNO6/c1-8(17)16-5-4-11(18)14(21)10-3-2-9(15)6-12(10)22-7-13(19)20/h2-3,6,11,14,18,21H,4-5,7H2,1H3,(H,16,17)(H,19,20)
InChIKeyGLHNDBJRBPOFRE-UHFFFAOYSA-N
MW331.75 g/mol
LogP0.72
Rot. Bonds8

About 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid

2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid (PubChem CID 171883931) has the molecular formula C14H18ClNO6 and a molecular weight of 331.75 g/mol. Its IUPAC name is 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid
PubChem CID171883931
Molecular FormulaC14H18ClNO6
Molecular Weight331.75 g/mol
Exact Mass331.08
IUPAC Name2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)cc1OCC(=O)O
InChIInChI=1S/C14H18ClNO6/c1-8(17)16-5-4-11(18)14(21)10-3-2-9(15)6-12(10)22-7-13(19)20/h2-3,6,11,14,18,21H,4-5,7H2,1H3,(H,16,17)(H,19,20)
InChIKeyGLHNDBJRBPOFRE-UHFFFAOYSA-N
XLogP0.72
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472
2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid
CID 171860864
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625
2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid
CID 171883472
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid (CID 171883931) is 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid is CC(=O)NCCC(O)C(O)c1ccc(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid?
The InChIKey is GLHNDBJRBPOFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO6/c1-8(17)16-5-4-11(18)14(21)10-3-2-9(15)6-12(10)22-7-13(19)20/h2-3,6,11,14,18,21H,4-5,7H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid?
2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid has a molecular weight of 331.75 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid is sourced from PubChem (CID 171883931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).