(4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate

C25H16N2O5 — CID 2550185

IUPAC(4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)ccc12
InChIInChI=1S/C25H16N2O5/c1-15-13-22(28)32-21-14-17(11-12-18(15)21)31-25(30)23-19-9-5-6-10-20(19)24(29)27(26-23)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyCYVRHDORLPIUAN-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.02
Rot. Bonds3

About (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate

(4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 2550185) has the molecular formula C25H16N2O5 and a molecular weight of 424.41 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID2550185
Molecular FormulaC25H16N2O5
Molecular Weight424.41 g/mol
Exact Mass424.11
IUPAC Name(4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)ccc12
InChIInChI=1S/C25H16N2O5/c1-15-13-22(28)32-21-14-17(11-12-18(15)21)31-25(30)23-19-9-5-6-10-20(19)24(29)27(26-23)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyCYVRHDORLPIUAN-UHFFFAOYSA-N
XLogP4.02
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8879889
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
(4-methyl-2-oxochromen-7-yl) 2,2-diphenylacetate
CID 983535
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
(4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9097901
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate (CID 2550185) is (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate is Cc1cc(=O)oc2cc(OC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is CYVRHDORLPIUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O5/c1-15-13-22(28)32-21-14-17(11-12-18(15)21)31-25(30)23-19-9-5-6-10-20(19)24(29)27(26-23)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate?
(4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 424.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 2550185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).