3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal

C19H18N2O2 — CID 54302371

IUPAC3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESCOCc1ccc(C2c3ccccc3C=NN2C=CC=O)cc1
InChIInChI=1S/C19H18N2O2/c1-23-14-15-7-9-16(10-8-15)19-18-6-3-2-5-17(18)13-20-21(19)11-4-12-22/h2-13,19H,14H2,1H3
InChIKeySFDIKSMTSWKGBT-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.28
Rot. Bonds5

About 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal

3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 54302371) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
PubChem CID54302371
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESCOCc1ccc(C2c3ccccc3C=NN2C=CC=O)cc1
InChIInChI=1S/C19H18N2O2/c1-23-14-15-7-9-16(10-8-15)19-18-6-3-2-5-17(18)13-20-21(19)11-4-12-22/h2-13,19H,14H2,1H3
InChIKeySFDIKSMTSWKGBT-UHFFFAOYSA-N
XLogP3.28
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal (CID 54302371) is 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal is COCc1ccc(C2c3ccccc3C=NN2C=CC=O)cc1.
What is the InChIKey of 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is SFDIKSMTSWKGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-23-14-15-7-9-16(10-8-15)19-18-6-3-2-5-17(18)13-20-21(19)11-4-12-22/h2-13,19H,14H2,1H3.
What are the key properties of 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal has a molecular weight of 306.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 54302371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).