(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

C19H18N2O4 — CID 7898412

IUPAC(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESCc1cccc(COC(=O)c2nn(CCO)c(=O)c3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c1-13-5-4-6-14(11-13)12-25-19(24)17-15-7-2-3-8-16(15)18(23)21(20-17)9-10-22/h2-8,11,22H,9-10,12H2,1H3
InChIKeyVEANPCPNBKUKKC-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.05
Rot. Bonds5

About (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7898412) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID7898412
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESCc1cccc(COC(=O)c2nn(CCO)c(=O)c3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c1-13-5-4-6-14(11-13)12-25-19(24)17-15-7-2-3-8-16(15)18(23)21(20-17)9-10-22/h2-8,11,22H,9-10,12H2,1H3
InChIKeyVEANPCPNBKUKKC-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680368
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 47004096
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42983353
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169536
(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 8862426
(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55443591

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (CID 7898412) is (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is Cc1cccc(COC(=O)c2nn(CCO)c(=O)c3ccccc23)c1.
What is the InChIKey of (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is VEANPCPNBKUKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-5-4-6-14(11-13)12-25-19(24)17-15-7-2-3-8-16(15)18(23)21(20-17)9-10-22/h2-8,11,22H,9-10,12H2,1H3.
What are the key properties of (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7898412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).