3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one

C13H11ClO3 — CID 14068749

IUPAC3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one
SMILESC=CCc1c(O)ccc2c(C)c(Cl)c(=O)oc12
InChIInChI=1S/C13H11ClO3/c1-3-4-9-10(15)6-5-8-7(2)11(14)13(16)17-12(8)9/h3,5-6,15H,1,4H2,2H3
InChIKeyVMOPNMUCIWTUIH-UHFFFAOYSA-N
MW250.68 g/mol
LogP3.19
Rot. Bonds2

About 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one

3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one (PubChem CID 14068749) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one.

Molecular Properties

Compound Name3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one
PubChem CID14068749
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one
SMILESC=CCc1c(O)ccc2c(C)c(Cl)c(=O)oc12
InChIInChI=1S/C13H11ClO3/c1-3-4-9-10(15)6-5-8-7(2)11(14)13(16)17-12(8)9/h3,5-6,15H,1,4H2,2H3
InChIKeyVMOPNMUCIWTUIH-UHFFFAOYSA-N
XLogP3.19
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2871
Osthol
CID 10228
4-Methylumbelliferone
CID 5280567
Umbelliferone
CID 5281426
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
Methylumbelliferone
CID 10748
Haloxon
CID 9454
7,8-Dihydroxy-4-methylcoumarin
CID 5355836
4,7-Dihydroxycoumarin
CID 54679630
Demethylsuberosin
CID 5316525
4-Methylumbelliferyl acetate
CID 366

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one?
The IUPAC name of 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one (CID 14068749) is 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one.
What is the SMILES notation for 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one?
The canonical SMILES for 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one is C=CCc1c(O)ccc2c(C)c(Cl)c(=O)oc12.
What is the InChIKey of 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one?
The InChIKey is VMOPNMUCIWTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c1-3-4-9-10(15)6-5-8-7(2)11(14)13(16)17-12(8)9/h3,5-6,15H,1,4H2,2H3.
What are the key properties of 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one?
3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one has a molecular weight of 250.68 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one is sourced from PubChem (CID 14068749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).