(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C19H18N2O4 — CID 51149613

IUPAC(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCOc1ccccc1OC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H18N2O4/c1-12(2)21-18(22)14-9-5-4-8-13(14)17(20-21)19(23)25-16-11-7-6-10-15(16)24-3/h4-12H,1-3H3
InChIKeyBFWRASZTXBFREZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.21
Rot. Bonds4

About (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 51149613) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID51149613
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCOc1ccccc1OC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H18N2O4/c1-12(2)21-18(22)14-9-5-4-8-13(14)17(20-21)19(23)25-16-11-7-6-10-15(16)24-3/h4-12H,1-3H3
InChIKeyBFWRASZTXBFREZ-UHFFFAOYSA-N
XLogP3.21
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 78776939
(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51146939
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056
(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
[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71944363
(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71859626
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2713554
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55420111
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 51149613) is (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is COc1ccccc1OC(=O)c1nn(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is BFWRASZTXBFREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12(2)21-18(22)14-9-5-4-8-13(14)17(20-21)19(23)25-16-11-7-6-10-15(16)24-3/h4-12H,1-3H3.
What are the key properties of (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 51149613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).