(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate

C22H18N2O5 — CID 4027476

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc2c(COC(=O)c3nn(C)c(=O)c4ccccc34)cc(=O)oc2c1C
InChIInChI=1S/C22H18N2O5/c1-12-8-9-15-14(10-18(25)29-20(15)13(12)2)11-28-22(27)19-16-6-4-5-7-17(16)21(26)24(3)23-19/h4-10H,11H2,1-3H3
InChIKeyKHLSBRLHEGQPSL-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.01
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4027476) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4027476
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc2c(COC(=O)c3nn(C)c(=O)c4ccccc34)cc(=O)oc2c1C
InChIInChI=1S/C22H18N2O5/c1-12-8-9-15-14(10-18(25)29-20(15)13(12)2)11-28-22(27)19-16-6-4-5-7-17(16)21(26)24(3)23-19/h4-10H,11H2,1-3H3
InChIKeyKHLSBRLHEGQPSL-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
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CID 7504456
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4644639
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4235611
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-oxocinnolin-1-yl)propanoate
CID 55444218
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18100471
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18130355

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 4027476) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is Cc1ccc2c(COC(=O)c3nn(C)c(=O)c4ccccc34)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is KHLSBRLHEGQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-12-8-9-15-14(10-18(25)29-20(15)13(12)2)11-28-22(27)19-16-6-4-5-7-17(16)21(26)24(3)23-19/h4-10H,11H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4027476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).