6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one

C14H12Cl2O3 — CID 805749

IUPAC6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
SMILESC=C(Cl)COc1cc2oc(=O)cc(CC)c2cc1Cl
InChIInChI=1S/C14H12Cl2O3/c1-3-9-4-14(17)19-12-6-13(18-7-8(2)15)11(16)5-10(9)12/h4-6H,2-3,7H2,1H3
InChIKeyXACMDJLCXYLWTM-UHFFFAOYSA-N
MW299.15 g/mol
LogP4.14
Rot. Bonds4

About 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one

6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one (PubChem CID 805749) has the molecular formula C14H12Cl2O3 and a molecular weight of 299.15 g/mol. Its IUPAC name is 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
PubChem CID805749
Molecular FormulaC14H12Cl2O3
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
SMILESC=C(Cl)COc1cc2oc(=O)cc(CC)c2cc1Cl
InChIInChI=1S/C14H12Cl2O3/c1-3-9-4-14(17)19-12-6-13(18-7-8(2)15)11(16)5-10(9)12/h4-6H,2-3,7H2,1H3
InChIKeyXACMDJLCXYLWTM-UHFFFAOYSA-N
XLogP4.14
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(4-methylphenyl)acetamide
CID 2207766
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one
CID 3338256
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4901940
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4906252

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one?
The IUPAC name of 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one (CID 805749) is 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one.
What is the SMILES notation for 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one?
The canonical SMILES for 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one is C=C(Cl)COc1cc2oc(=O)cc(CC)c2cc1Cl.
What is the InChIKey of 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one?
The InChIKey is XACMDJLCXYLWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O3/c1-3-9-4-14(17)19-12-6-13(18-7-8(2)15)11(16)5-10(9)12/h4-6H,2-3,7H2,1H3.
What are the key properties of 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one?
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one has a molecular weight of 299.15 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one is sourced from PubChem (CID 805749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).