(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate

C21H20N2O5 — CID 2680368

IUPAC(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCc2ccc(C(=O)OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H20N2O5/c1-3-12-23-19(24)17-7-5-4-6-16(17)18(22-23)21(26)28-13-14-8-10-15(11-9-14)20(25)27-2/h4-11H,3,12-13H2,1-2H3
InChIKeyPPEWWWYNFIJAEN-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.95
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate

(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 2680368) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID2680368
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCc2ccc(C(=O)OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H20N2O5/c1-3-12-23-19(24)17-7-5-4-6-16(17)18(22-23)21(26)28-13-14-8-10-15(11-9-14)20(25)27-2/h4-11H,3,12-13H2,1-2H3
InChIKeyPPEWWWYNFIJAEN-UHFFFAOYSA-N
XLogP2.95
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169536
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2648597
(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898412
[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189889
[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502580
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate (CID 2680368) is (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCc2ccc(C(=O)OC)cc2)c2ccccc2c1=O.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is PPEWWWYNFIJAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-12-23-19(24)17-7-5-4-6-16(17)18(22-23)21(26)28-13-14-8-10-15(11-9-14)20(25)27-2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate?
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 2680368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).