(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate

C22H18N2O5 — CID 8879889

IUPAC(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(C)c1cc(=O)oc2cc(OC(=O)c3nn(C)c(=O)c4ccccc34)ccc12
InChIInChI=1S/C22H18N2O5/c1-12(2)17-11-19(25)29-18-10-13(8-9-14(17)18)28-22(27)20-15-6-4-5-7-16(15)21(26)24(3)23-20/h4-12H,1-3H3
InChIKeyYMJSSSSXUVBOMT-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.38
Rot. Bonds3

About (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate

(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 8879889) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID8879889
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(C)c1cc(=O)oc2cc(OC(=O)c3nn(C)c(=O)c4ccccc34)ccc12
InChIInChI=1S/C22H18N2O5/c1-12(2)17-11-19(25)29-18-10-13(8-9-14(17)18)28-22(27)20-15-6-4-5-7-16(15)21(26)24(3)23-20/h4-12H,1-3H3
InChIKeyYMJSSSSXUVBOMT-UHFFFAOYSA-N
XLogP3.38
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.38
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

naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634017
(4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2550185
(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634118
[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18266754
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
2-(2-oxo-4-propan-2-ylchromen-7-yl)oxy-N-phenylacetamide
CID 7700509
(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate
CID 8879934
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4027476
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684
(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8879999
N-methyl-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxy-N-phenylacetamide
CID 29433424

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate (CID 8879889) is (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate is CC(C)c1cc(=O)oc2cc(OC(=O)c3nn(C)c(=O)c4ccccc34)ccc12.
What is the InChIKey of (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is YMJSSSSXUVBOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-12(2)17-11-19(25)29-18-10-13(8-9-14(17)18)28-22(27)20-15-6-4-5-7-16(15)21(26)24(3)23-20/h4-12H,1-3H3.
What are the key properties of (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate?
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8879889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).