(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate

C27H20N2O6 — CID 42973144

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc2c(COC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C27H20N2O6/c1-33-19-11-12-20-18(13-24(30)35-23(20)14-19)16-34-27(32)25-21-9-5-6-10-22(21)26(31)29(28-25)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKeyRSVSCDFZCRKYQW-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.92
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 42973144) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID42973144
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc2c(COC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C27H20N2O6/c1-33-19-11-12-20-18(13-24(30)35-23(20)14-19)16-34-27(32)25-21-9-5-6-10-22(21)26(31)29(28-25)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKeyRSVSCDFZCRKYQW-UHFFFAOYSA-N
XLogP3.92
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 30763182
(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 42976925
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232
(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40752269
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3911944
(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551106

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate (CID 42973144) is (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate is COc1ccc2c(COC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is RSVSCDFZCRKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O6/c1-33-19-11-12-20-18(13-24(30)35-23(20)14-19)16-34-27(32)25-21-9-5-6-10-22(21)26(31)29(28-25)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 42973144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).