(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate

C20H17ClO5 — CID 7587927

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIInChI=1S/C20H17ClO5/c1-12-7-18-16(9-17(12)21)15(8-19(22)26-18)11-25-20(23)14-5-3-13(4-6-14)10-24-2/h3-9H,10-11H2,1-2H3
InChIKeyRTLSTVXFQRNUJK-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.26
Rot. Bonds5

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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate (PubChem CID 7587927) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
PubChem CID7587927
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIInChI=1S/C20H17ClO5/c1-12-7-18-16(9-17(12)21)15(8-19(22)26-18)11-25-20(23)14-5-3-13(4-6-14)10-24-2/h3-9H,10-11H2,1-2H3
InChIKeyRTLSTVXFQRNUJK-UHFFFAOYSA-N
XLogP4.26
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.26
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 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(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
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(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 4-(methoxymethyl)benzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate (CID 7587927) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate?
The InChIKey is RTLSTVXFQRNUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-12-7-18-16(9-17(12)21)15(8-19(22)26-18)11-25-20(23)14-5-3-13(4-6-14)10-24-2/h3-9H,10-11H2,1-2H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate has a molecular weight of 372.80 g/mol, XLogP of 4.26, 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 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7587927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).