benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate

C19H18N2O3 — CID 170055458

IUPACbenzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C19H18N2O3/c1-13(2)21-18(22)17-9-8-15(10-16(17)11-20-21)19(23)24-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyRUVJQWZNOAUCML-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.33
Rot. Bonds4

About benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate

benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate (PubChem CID 170055458) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate
PubChem CID170055458
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namebenzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C19H18N2O3/c1-13(2)21-18(22)17-9-8-15(10-16(17)11-20-21)19(23)24-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyRUVJQWZNOAUCML-UHFFFAOYSA-N
XLogP3.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907534
benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate
CID 170384841
(4-oxo-3H-quinazolin-2-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 135777125
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
CID 129035660
benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
CID 155239693
benzyl benzoate
CID 2345
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
CID 135318077

Frequently Asked Questions

What is the IUPAC name of benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate?
The IUPAC name of benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate (CID 170055458) is benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate.
What is the SMILES notation for benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate?
The canonical SMILES for benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate is CC(C)n1ncc2cc(C(=O)OCc3ccccc3)ccc2c1=O.
What is the InChIKey of benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate?
The InChIKey is RUVJQWZNOAUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13(2)21-18(22)17-9-8-15(10-16(17)11-20-21)19(23)24-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate?
benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate is sourced from PubChem (CID 170055458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).