[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate

C25H21N3O7 — CID 2394646

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccc(=O)n(Cc4ccccc4)n3)cc(=O)oc2c1
InChIInChI=1S/C25H21N3O7/c1-2-33-25(32)26-18-8-9-19-17(12-23(30)35-21(19)13-18)15-34-24(31)20-10-11-22(29)28(27-20)14-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3,(H,26,32)
InChIKeyWDOTWGWBYLHROL-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.32
Rot. Bonds7

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 2394646) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID2394646
Molecular FormulaC25H21N3O7
Molecular Weight475.46 g/mol
Exact Mass475.14
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccc(=O)n(Cc4ccccc4)n3)cc(=O)oc2c1
InChIInChI=1S/C25H21N3O7/c1-2-33-25(32)26-18-8-9-19-17(12-23(30)35-21(19)13-18)15-34-24(31)20-10-11-22(29)28(27-20)14-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3,(H,26,32)
InChIKeyWDOTWGWBYLHROL-UHFFFAOYSA-N
XLogP3.32
TPSA129.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl imidazo[1,2-a]pyridine-2-carboxylate
CID 7226251
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
CID 42450559
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660610
(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate
CID 16575866
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate (CID 2394646) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate is CCOC(=O)Nc1ccc2c(COC(=O)c3ccc(=O)n(Cc4ccccc4)n3)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is WDOTWGWBYLHROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7/c1-2-33-25(32)26-18-8-9-19-17(12-23(30)35-21(19)13-18)15-34-24(31)20-10-11-22(29)28(27-20)14-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3,(H,26,32).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 475.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2394646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).