2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C14H11ClO4 — CID 170558147

IUPAC2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(/C=C/c2cccc(Cl)c2)c1O
InChIInChI=1S/C14H11ClO4/c15-10-3-1-2-9(6-10)4-5-13-14(18)12(17)7-11(8-16)19-13/h1-7,16,18H,8H2/b5-4+
InChIKeyFNMGZZDFZPZYEZ-SNAWJCMRSA-N
MW278.69 g/mol
LogP2.66
Rot. Bonds3

About 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 170558147) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID170558147
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(/C=C/c2cccc(Cl)c2)c1O
InChIInChI=1S/C14H11ClO4/c15-10-3-1-2-9(6-10)4-5-13-14(18)12(17)7-11(8-16)19-13/h1-7,16,18H,8H2/b5-4+
InChIKeyFNMGZZDFZPZYEZ-SNAWJCMRSA-N
XLogP2.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 175490085
1-chloro-3-[2-(4-chlorophenyl)ethenyl]benzene
CID 66772159
[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-methyl-1,3-oxazol-4-yl]methanol
CID 13282931
1-chloro-3-[(E)-2-nitrosoethenyl]benzene
CID 174857866
3-chloro-5-[(E)-2-(3-chlorophenyl)ethenyl]benzaldehyde
CID 122476033
2-[(E)-2-(3-chlorophenyl)ethenyl]-4-nitrosophenol
CID 142621773
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790
3-(3-chlorophenyl)prop-2-enal
CID 2763111
[(E)-2-(3-chlorophenyl)ethenyl]-trimethylsilane
CID 15743326
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
3-hydroxy-2-[(E)-2-phenylethenyl]chromen-4-one
CID 735040
4-[(E)-2-(3-chlorophenyl)ethenyl]-N,N-diphenylaniline
CID 20650304

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 170558147) is 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(/C=C/c2cccc(Cl)c2)c1O.
What is the InChIKey of 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is FNMGZZDFZPZYEZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11ClO4/c15-10-3-1-2-9(6-10)4-5-13-14(18)12(17)7-11(8-16)19-13/h1-7,16,18H,8H2/b5-4+.
What are the key properties of 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 278.69 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 170558147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).