(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C22H20N2O4 — CID 86953820

IUPAC(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1c(COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)oc2ccccc12
InChIInChI=1S/C22H20N2O4/c1-13(2)24-21(25)17-10-5-4-9-16(17)20(23-24)22(26)27-12-19-14(3)15-8-6-7-11-18(15)28-19/h4-11,13H,12H2,1-3H3
InChIKeyQRPKVXRZEDAILO-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.39
Rot. Bonds4

About (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 86953820) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID86953820
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1c(COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)oc2ccccc12
InChIInChI=1S/C22H20N2O4/c1-13(2)24-21(25)17-10-5-4-9-16(17)20(23-24)22(26)27-12-19-14(3)15-8-6-7-11-18(15)28-19/h4-11,13H,12H2,1-3H3
InChIKeyQRPKVXRZEDAILO-UHFFFAOYSA-N
XLogP4.39
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
(2-methoxycarbonylfuran-3-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55459050
(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325652
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 78776939
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795464
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 86953820) is (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is Cc1c(COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)oc2ccccc12.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is QRPKVXRZEDAILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13(2)24-21(25)17-10-5-4-9-16(17)20(23-24)22(26)27-12-19-14(3)15-8-6-7-11-18(15)28-19/h4-11,13H,12H2,1-3H3.
What are the key properties of (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 86953820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).