3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one

C14H13ClO3 — CID 102258853

IUPAC3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(C)c2ccc(Cl)cc2)c(=O)o1
InChIInChI=1S/C14H13ClO3/c1-8-7-12(16)13(14(17)18-8)9(2)10-3-5-11(15)6-4-10/h3-7,9,16H,1-2H3
InChIKeyURPMLDUGTMFDOY-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.46
Rot. Bonds2

About 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one

3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 102258853) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID102258853
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(C)c2ccc(Cl)cc2)c(=O)o1
InChIInChI=1S/C14H13ClO3/c1-8-7-12(16)13(14(17)18-8)9(2)10-3-5-11(15)6-4-10/h3-7,9,16H,1-2H3
InChIKeyURPMLDUGTMFDOY-UHFFFAOYSA-N
XLogP3.46
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6,7,8,9,10-Hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[B]pyran-2-one
CID 54685311
6,7,8,9-Tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[B]pyran-2-one
CID 54708746
Hhpp-cpo
CID 54684772
4-hydroxy-3-(1-phenylbutyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688882
4-hydroxy-3-(2-methyl-1-phenylpropyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688883
4-hydroxy-3-(1-phenylpentyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688005
dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 15342868
7-(4-Chlorophenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)heptanoic acid
CID 15616467
5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 19086102
4-hydroxy-3-(1-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
CID 54680844
diethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322675
dipropyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322698

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one (CID 102258853) is 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(C)c2ccc(Cl)cc2)c(=O)o1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is URPMLDUGTMFDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3/c1-8-7-12(16)13(14(17)18-8)9(2)10-3-5-11(15)6-4-10/h3-7,9,16H,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one?
3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 264.71 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 102258853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).