(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate

C20H20N2O6 — CID 18080676

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)ccc1=O
InChIInChI=1S/C20H20N2O6/c1-3-4-9-22-18(23)8-7-16(21-22)20(25)27-12-13-10-19(24)28-17-11-14(26-2)5-6-15(13)17/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyWTBVLSNSBSDDJK-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.52
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 18080676) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID18080676
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)ccc1=O
InChIInChI=1S/C20H20N2O6/c1-3-4-9-22-18(23)8-7-16(21-22)20(25)27-12-13-10-19(24)28-17-11-14(26-2)5-6-15(13)17/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyWTBVLSNSBSDDJK-UHFFFAOYSA-N
XLogP2.52
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate with MolForge

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Related Compounds

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(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232
(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4802061
(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27938028
(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973144
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
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(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
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CID 7811334

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate (CID 18080676) is (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)ccc1=O.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is WTBVLSNSBSDDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-3-4-9-22-18(23)8-7-16(21-22)20(25)27-12-13-10-19(24)28-17-11-14(26-2)5-6-15(13)17/h5-8,10-11H,3-4,9,12H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18080676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).