(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate

C19H14BrClO6 — CID 16513467

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3cc(Br)ccc23)cc(Cl)c1OC
InChIInChI=1S/C19H14BrClO6/c1-24-16-6-10(5-14(21)18(16)25-2)19(23)26-9-11-7-17(22)27-15-8-12(20)3-4-13(11)15/h3-8H,9H2,1-2H3
InChIKeyXQHNPKUERNDSNQ-UHFFFAOYSA-N
MW453.67 g/mol
LogP4.58
Rot. Bonds5

About (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate

(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate (PubChem CID 16513467) has the molecular formula C19H14BrClO6 and a molecular weight of 453.67 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
PubChem CID16513467
Molecular FormulaC19H14BrClO6
Molecular Weight453.67 g/mol
Exact Mass451.97
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3cc(Br)ccc23)cc(Cl)c1OC
InChIInChI=1S/C19H14BrClO6/c1-24-16-6-10(5-14(21)18(16)25-2)19(23)26-9-11-7-17(22)27-15-8-12(20)3-4-13(11)15/h3-8H,9H2,1-2H3
InChIKeyXQHNPKUERNDSNQ-UHFFFAOYSA-N
XLogP4.58
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654387
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate (CID 16513467) is (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCc2cc(=O)oc3cc(Br)ccc23)cc(Cl)c1OC.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is XQHNPKUERNDSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClO6/c1-24-16-6-10(5-14(21)18(16)25-2)19(23)26-9-11-7-17(22)27-15-8-12(20)3-4-13(11)15/h3-8H,9H2,1-2H3.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 453.67 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 16513467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).