(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C24H21N3O6 — CID 55325652

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C24H21N3O6/c1-13(2)27-23(30)19-7-5-4-6-18(19)22(26-27)24(31)32-12-15-10-21(29)33-20-11-16(25-14(3)28)8-9-17(15)20/h4-11,13H,12H2,1-3H3,(H,25,28)
InChIKeyQCLOHMFRJBTYEG-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.40
Rot. Bonds5

About (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 55325652) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID55325652
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C24H21N3O6/c1-13(2)27-23(30)19-7-5-4-6-18(19)22(26-27)24(31)32-12-15-10-21(29)33-20-11-16(25-14(3)28)8-9-17(15)20/h4-11,13H,12H2,1-3H3,(H,25,28)
InChIKeyQCLOHMFRJBTYEG-UHFFFAOYSA-N
XLogP3.40
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxycarbonylfuran-3-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55459050
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 86953820
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46811016
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2553210
(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate
CID 16575866
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
N-[2-oxo-4-[(4-oxoquinazolin-3-yl)methyl]chromen-7-yl]acetamide
CID 51195257

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 55325652) is (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(=O)Nc1ccc2c(COC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is QCLOHMFRJBTYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-13(2)27-23(30)19-7-5-4-6-18(19)22(26-27)24(31)32-12-15-10-21(29)33-20-11-16(25-14(3)28)8-9-17(15)20/h4-11,13H,12H2,1-3H3,(H,25,28).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 55325652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).