6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde

C14H11ClO4 — CID 131862178

IUPAC6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
SMILESC=C(Cl)Cc1cc2c(C)cc(=O)oc2c(C=O)c1O
InChIInChI=1S/C14H11ClO4/c1-7-3-12(17)19-14-10(7)5-9(4-8(2)15)13(18)11(14)6-16/h3,5-6,18H,2,4H2,1H3
InChIKeyVKPZDQQCENKMOL-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.91
Rot. Bonds3

About 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde

6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde (PubChem CID 131862178) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde.

Molecular Properties

Compound Name6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
PubChem CID131862178
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
SMILESC=C(Cl)Cc1cc2c(C)cc(=O)oc2c(C=O)c1O
InChIInChI=1S/C14H11ClO4/c1-7-3-12(17)19-14-10(7)5-9(4-8(2)15)13(18)11(14)6-16/h3,5-6,18H,2,4H2,1H3
InChIKeyVKPZDQQCENKMOL-UHFFFAOYSA-N
XLogP2.91
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 102598102
8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one
CID 131862181
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
7-hydroxy-4,6-dimethyl-8-prop-2-enylchromen-2-one
CID 13298920
6,7-bis(2-chloroethyl)-4-methylchromen-2-one
CID 19392047
6-ethenyl-7-hydroxy-2,3-dimethyl-4-oxochromene-8-carbaldehyde
CID 77107216
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9317281
2-(hydroxymethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 18612305
(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 13298923
6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 6929361
7-hydroxy-4-methyl-8-[(4-methylphenyl)diazenyl]chromen-2-one
CID 135758956

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The IUPAC name of 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde (CID 131862178) is 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde.
What is the SMILES notation for 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The canonical SMILES for 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde is C=C(Cl)Cc1cc2c(C)cc(=O)oc2c(C=O)c1O.
What is the InChIKey of 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The InChIKey is VKPZDQQCENKMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4/c1-7-3-12(17)19-14-10(7)5-9(4-8(2)15)13(18)11(14)6-16/h3,5-6,18H,2,4H2,1H3.
What are the key properties of 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde has a molecular weight of 278.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde is sourced from PubChem (CID 131862178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).