1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone

C16H15ClO4 — CID 174917583

IUPAC1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone
SMILESCC(=O)c1ccccc1.O=C(c1ccc(Cl)cc1)C(O)O
InChIInChI=1S/C8H7ClO3.C8H8O/c9-6-3-1-5(2-4-6)7(10)8(11)12;1-7(9)8-5-3-2-4-6-8/h1-4,8,11-12H;2-6H,1H3
InChIKeyAPCAZILLMFBNLT-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.72
Rot. Bonds3

About 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone

1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone (PubChem CID 174917583) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone
PubChem CID174917583
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone
SMILESCC(=O)c1ccccc1.O=C(c1ccc(Cl)cc1)C(O)O
InChIInChI=1S/C8H7ClO3.C8H8O/c9-6-3-1-5(2-4-6)7(10)8(11)12;1-7(9)8-5-3-2-4-6-8/h1-4,8,11-12H;2-6H,1H3
InChIKeyAPCAZILLMFBNLT-UHFFFAOYSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
1-(4-chlorophenyl)ethanol;1-(4-chlorophenyl)ethanone
CID 159128933
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
3-hydroxybutan-2-one;1-phenylethanone
CID 70281576
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
CID 22025249
CID 22025249

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone (CID 174917583) is 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone is CC(=O)c1ccccc1.O=C(c1ccc(Cl)cc1)C(O)O.
What is the InChIKey of 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone?
The InChIKey is APCAZILLMFBNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3.C8H8O/c9-6-3-1-5(2-4-6)7(10)8(11)12;1-7(9)8-5-3-2-4-6-8/h1-4,8,11-12H;2-6H,1H3.
What are the key properties of 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone?
1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone has a molecular weight of 306.75 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone is sourced from PubChem (CID 174917583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).