(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate

C14H13ClO5 — CID 7775949

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
SMILESCOCC(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C14H13ClO5/c1-8-3-12-10(5-11(8)15)9(4-13(16)20-12)6-19-14(17)7-18-2/h3-5H,6-7H2,1-2H3
InChIKeyFYNXKBJYJXHSKK-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.44
Rot. Bonds4

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate (PubChem CID 7775949) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
PubChem CID7775949
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
SMILESCOCC(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C14H13ClO5/c1-8-3-12-10(5-11(8)15)9(4-13(16)20-12)6-19-14(17)7-18-2/h3-5H,6-7H2,1-2H3
InChIKeyFYNXKBJYJXHSKK-UHFFFAOYSA-N
XLogP2.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853741
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788122
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469234
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98283157

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate (CID 7775949) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate is COCC(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate?
The InChIKey is FYNXKBJYJXHSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c1-8-3-12-10(5-11(8)15)9(4-13(16)20-12)6-19-14(17)7-18-2/h3-5H,6-7H2,1-2H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate has a molecular weight of 296.71 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate is sourced from PubChem (CID 7775949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).