6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one

C18H13ClO3 — CID 54678948

IUPAC6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1C/C=C/c1ccccc1
InChIInChI=1S/C18H13ClO3/c19-13-9-10-16-15(11-13)17(20)14(18(21)22-16)8-4-7-12-5-2-1-3-6-12/h1-7,9-11,20H,8H2/b7-4+
InChIKeyOUTOEHNSUCRLGW-QPJJXVBHSA-N
MW312.75 g/mol
LogP4.41
Rot. Bonds3

About 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one

6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one (PubChem CID 54678948) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one
PubChem CID54678948
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1C/C=C/c1ccccc1
InChIInChI=1S/C18H13ClO3/c19-13-9-10-16-15(11-13)17(20)14(18(21)22-16)8-4-7-12-5-2-1-3-6-12/h1-7,9-11,20H,8H2/b7-4+
InChIKeyOUTOEHNSUCRLGW-QPJJXVBHSA-N
XLogP4.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
CID 54678507
6-chloro-2-(furan-2-yl)-3-[(E)-3-phenylprop-2-enoxy]chromen-4-one
CID 101197029
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
7-chloro-3-[(E)-1,3-diphenylprop-2-enyl]-4-hydroxychromen-2-one
CID 54714181
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one
CID 15322911
sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
CID 54710981
sodium;6-chloro-4-hydroxy-3-nitrochromen-2-one;hydride
CID 173461461
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one?
The IUPAC name of 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one (CID 54678948) is 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one.
What is the SMILES notation for 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one?
The canonical SMILES for 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one is O=c1oc2ccc(Cl)cc2c(O)c1C/C=C/c1ccccc1.
What is the InChIKey of 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one?
The InChIKey is OUTOEHNSUCRLGW-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H13ClO3/c19-13-9-10-16-15(11-13)17(20)14(18(21)22-16)8-4-7-12-5-2-1-3-6-12/h1-7,9-11,20H,8H2/b7-4+.
What are the key properties of 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one?
6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one has a molecular weight of 312.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one is sourced from PubChem (CID 54678948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).