N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide

C13H16ClNO4 — CID 171882953

IUPACN-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc(C=O)ccc1Cl
InChIInChI=1S/C13H16ClNO4/c1-8(17)15-5-4-12(18)13(19)10-6-9(7-16)2-3-11(10)14/h2-3,6-7,12-13,18-19H,4-5H2,1H3,(H,15,17)
InChIKeyOYTIZFZTNUZBNV-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.07
Rot. Bonds6

About N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171882953) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171882953
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC NameN-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc(C=O)ccc1Cl
InChIInChI=1S/C13H16ClNO4/c1-8(17)15-5-4-12(18)13(19)10-6-9(7-16)2-3-11(10)14/h2-3,6-7,12-13,18-19H,4-5H2,1H3,(H,15,17)
InChIKeyOYTIZFZTNUZBNV-UHFFFAOYSA-N
XLogP1.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884784
N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882761
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882698
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625
N-[4-(2-acetyl-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883377
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
CID 171861977

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide (CID 171882953) is N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cc(C=O)ccc1Cl.
What is the InChIKey of N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is OYTIZFZTNUZBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(17)15-5-4-12(18)13(19)10-6-9(7-16)2-3-11(10)14/h2-3,6-7,12-13,18-19H,4-5H2,1H3,(H,15,17).
What are the key properties of N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 285.73 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).