2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride

C13H10ClNO3 — CID 86664917

IUPAC2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride
SMILESCC(=O)c1cccc(Cc2nc(C(=O)Cl)co2)c1
InChIInChI=1S/C13H10ClNO3/c1-8(16)10-4-2-3-9(5-10)6-12-15-11(7-18-12)13(14)17/h2-5,7H,6H2,1H3
InChIKeyVIKLWERJWBOSGY-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.85
Rot. Bonds4

About 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride

2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride (PubChem CID 86664917) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride
PubChem CID86664917
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Name2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride
SMILESCC(=O)c1cccc(Cc2nc(C(=O)Cl)co2)c1
InChIInChI=1S/C13H10ClNO3/c1-8(16)10-4-2-3-9(5-10)6-12-15-11(7-18-12)13(14)17/h2-5,7H,6H2,1H3
InChIKeyVIKLWERJWBOSGY-UHFFFAOYSA-N
XLogP2.85
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083847
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
(Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67496179
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate
CID 67128870
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
2-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 118471265
2-[(4-phenylphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 176989464
N-(3-acetylphenyl)-2-(furan-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 52907935

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride?
The IUPAC name of 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride (CID 86664917) is 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride.
What is the SMILES notation for 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride?
The canonical SMILES for 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride is CC(=O)c1cccc(Cc2nc(C(=O)Cl)co2)c1.
What is the InChIKey of 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride?
The InChIKey is VIKLWERJWBOSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c1-8(16)10-4-2-3-9(5-10)6-12-15-11(7-18-12)13(14)17/h2-5,7H,6H2,1H3.
What are the key properties of 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride?
2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride has a molecular weight of 263.68 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride is sourced from PubChem (CID 86664917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).