benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

C18H16N2O4 — CID 23934388

IUPACbenzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-16(24-12-13-6-2-1-3-7-13)10-11-20-18(23)15-9-5-4-8-14(15)17(22)19-20/h1-9H,10-12H2,(H,19,22)
InChIKeyJYGGCUDNADWMTQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.82
Rot. Bonds5

About benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (PubChem CID 23934388) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
PubChem CID23934388
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namebenzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-16(24-12-13-6-2-1-3-7-13)10-11-20-18(23)15-9-5-4-8-14(15)17(22)19-20/h1-9H,10-12H2,(H,19,22)
InChIKeyJYGGCUDNADWMTQ-UHFFFAOYSA-N
XLogP1.82
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619253
methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
CID 43378338
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
(4-aminoquinazolin-2-yl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 27908304
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
dibenzyl 4-oxoheptanedioate
CID 14639376
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
CID 95132698
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
N-(3,5-difluorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 24530023
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The IUPAC name of benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (CID 23934388) is benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.
What is the SMILES notation for benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The canonical SMILES for benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The InChIKey is JYGGCUDNADWMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16(24-12-13-6-2-1-3-7-13)10-11-20-18(23)15-9-5-4-8-14(15)17(22)19-20/h1-9H,10-12H2,(H,19,22).
What are the key properties of benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate has a molecular weight of 324.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is sourced from PubChem (CID 23934388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).