methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate

C19H18N2O3 — CID 945245

IUPACmethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
SMILESCOC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H18N2O3/c1-13-7-9-14(10-8-13)18-15-5-3-4-6-16(15)19(23)21(20-18)12-11-17(22)24-2/h3-10H,11-12H2,1-2H3
InChIKeyBJGOFFUJMGOTPH-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate

methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate (PubChem CID 945245) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
PubChem CID945245
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
SMILESCOC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H18N2O3/c1-13-7-9-14(10-8-13)18-15-5-3-4-6-16(15)19(23)21(20-18)12-11-17(22)24-2/h3-10H,11-12H2,1-2H3
InChIKeyBJGOFFUJMGOTPH-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzyl-1-oxophthalazin-2(1H)-yl)acetic acid
CID 646907
2-(4-Methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid
CID 819380
Talastine
CID 65624
2-Methyl-4-(phenylmethyl)phthalazin-1-one
CID 619552
Ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
N,N-dimethyl-4-(4-oxo-3H-phthalazin-1-yl)benzamide
CID 738018
(1-Oxo-4-phenyl-2(1H)-phthalazinyl)acetic acid
CID 819382
Ethyl (3-cyanomethyl-3,4-dihydro-4-oxophthalazin-1-yl)acetate
CID 2821704
4-[(4-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
CID 52937631
4-[(3-methylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
CID 52937731
N-methyl-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 714735
2-Methyl-4-[4-methyl-3-(piperidin-1-ylmethyl)phenyl]phthalazin-1-one
CID 752670

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate?
The IUPAC name of methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate (CID 945245) is methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate is COC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O.
What is the InChIKey of methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate?
The InChIKey is BJGOFFUJMGOTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-7-9-14(10-8-13)18-15-5-3-4-6-16(15)19(23)21(20-18)12-11-17(22)24-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate?
methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate has a molecular weight of 322.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate is sourced from PubChem (CID 945245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).