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

C19H15ClO5 — CID 7861892

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIInChI=1S/C19H15ClO5/c1-11-7-17-15(9-16(11)20)13(8-18(21)25-17)10-24-19(22)12-3-5-14(23-2)6-4-12/h3-9H,10H2,1-2H3
InChIKeyARXVMLYSOYNVQB-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.12
Rot. Bonds4

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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate (PubChem CID 7861892) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
PubChem CID7861892
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIInChI=1S/C19H15ClO5/c1-11-7-17-15(9-16(11)20)13(8-18(21)25-17)10-24-19(22)12-3-5-14(23-2)6-4-12/h3-9H,10H2,1-2H3
InChIKeyARXVMLYSOYNVQB-UHFFFAOYSA-N
XLogP4.12
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.12
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-(methoxymethyl)benzoate
CID 7587927
(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 4-nitrobenzoate
CID 7834811
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(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
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate (CID 7861892) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate is COc1ccc(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-methoxybenzoate?
The InChIKey is ARXVMLYSOYNVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-11-7-17-15(9-16(11)20)13(8-18(21)25-17)10-24-19(22)12-3-5-14(23-2)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate has a molecular weight of 358.78 g/mol, XLogP of 4.12, 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 4-methoxybenzoate is sourced from PubChem (CID 7861892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).