(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C23H16Cl2N2O5 — CID 27965998

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)c2cc1Cl
InChIInChI=1S/C23H16Cl2N2O5/c1-12-7-20-17(10-18(12)25)14(9-21(29)32-20)11-31-23(30)22-19(28)8-13(2)27(26-22)16-5-3-15(24)4-6-16/h3-10H,11H2,1-2H3
InChIKeyIWYSKOUSDLXXEB-UHFFFAOYSA-N
MW471.30 g/mol
LogP4.62
Rot. Bonds4

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 27965998) has the molecular formula C23H16Cl2N2O5 and a molecular weight of 471.30 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID27965998
Molecular FormulaC23H16Cl2N2O5
Molecular Weight471.30 g/mol
Exact Mass470.04
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)c2cc1Cl
InChIInChI=1S/C23H16Cl2N2O5/c1-12-7-20-17(10-18(12)25)14(9-21(29)32-20)11-31-23(30)22-19(28)8-13(2)27(26-22)16-5-3-15(24)4-6-16/h3-10H,11H2,1-2H3
InChIKeyIWYSKOUSDLXXEB-UHFFFAOYSA-N
XLogP4.62
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 27965998) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is IWYSKOUSDLXXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O5/c1-12-7-20-17(10-18(12)25)14(9-21(29)32-20)11-31-23(30)22-19(28)8-13(2)27(26-22)16-5-3-15(24)4-6-16/h3-10H,11H2,1-2H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 471.30 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 27965998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).