(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate

C17H10Cl3NO4 — CID 8021608

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cnc(Cl)c(Cl)c3)c2cc1Cl
InChIInChI=1S/C17H10Cl3NO4/c1-8-2-14-11(5-12(8)18)10(4-15(22)25-14)7-24-17(23)9-3-13(19)16(20)21-6-9/h2-6H,7H2,1H3
InChIKeyFJAFACIRGXVWKW-UHFFFAOYSA-N
MW398.63 g/mol
LogP4.81
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021608) has the molecular formula C17H10Cl3NO4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
PubChem CID8021608
Molecular FormulaC17H10Cl3NO4
Molecular Weight398.63 g/mol
Exact Mass396.97
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cnc(Cl)c(Cl)c3)c2cc1Cl
InChIInChI=1S/C17H10Cl3NO4/c1-8-2-14-11(5-12(8)18)10(4-15(22)25-14)7-24-17(23)9-3-13(19)16(20)21-6-9/h2-6H,7H2,1H3
InChIKeyFJAFACIRGXVWKW-UHFFFAOYSA-N
XLogP4.81
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate
CID 7702436
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469234
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate (CID 8021608) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cnc(Cl)c(Cl)c3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate?
The InChIKey is FJAFACIRGXVWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3NO4/c1-8-2-14-11(5-12(8)18)10(4-15(22)25-14)7-24-17(23)9-3-13(19)16(20)21-6-9/h2-6H,7H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate has a molecular weight of 398.63 g/mol, XLogP of 4.81, 3 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 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).