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

C15H15ClO5 — CID 8850704

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
SMILESCCOCC(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C15H15ClO5/c1-3-19-8-15(18)20-7-10-5-14(17)21-13-4-9(2)12(16)6-11(10)13/h4-6H,3,7-8H2,1-2H3
InChIKeyMFSPBHRPCFJDEU-UHFFFAOYSA-N
MW310.73 g/mol
LogP2.83
Rot. Bonds5

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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate (PubChem CID 8850704) has the molecular formula C15H15ClO5 and a molecular weight of 310.73 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
PubChem CID8850704
Molecular FormulaC15H15ClO5
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
SMILESCCOCC(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C15H15ClO5/c1-3-19-8-15(18)20-7-10-5-14(17)21-13-4-9(2)12(16)6-11(10)13/h4-6H,3,7-8H2,1-2H3
InChIKeyMFSPBHRPCFJDEU-UHFFFAOYSA-N
XLogP2.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 52.83
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-methoxyacetate
CID 7775949
(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-methoxybenzoate
CID 7861892
(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 3-ethoxy-4-methoxybenzoate
CID 7558613
(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 3-aminopyrazine-2-carboxylate
CID 7469234
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(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
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788122

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate (CID 8850704) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate is CCOCC(=O)OCc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate?
The InChIKey is MFSPBHRPCFJDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO5/c1-3-19-8-15(18)20-7-10-5-14(17)21-13-4-9(2)12(16)6-11(10)13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate has a molecular weight of 310.73 g/mol, XLogP of 2.83, 5 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-ethoxyacetate is sourced from PubChem (CID 8850704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).