(E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one

C30H23N3O2 — CID 127045212

IUPAC(E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccccc4)nc4ccccc34)c2)cc1
InChIInChI=1S/C30H23N3O2/c1-35-25-17-14-21(15-18-25)16-19-28(34)23-10-7-11-24(20-23)31-30-26-12-5-6-13-27(26)32-29(33-30)22-8-3-2-4-9-22/h2-20H,1H3,(H,31,32,33)/b19-16+
InChIKeyLRWVQZDLCREUSK-KNTRCKAVSA-N
MW457.53 g/mol
LogP6.95
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one (PubChem CID 127045212) has the molecular formula C30H23N3O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
PubChem CID127045212
Molecular FormulaC30H23N3O2
Molecular Weight457.53 g/mol
Exact Mass457.18
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccccc4)nc4ccccc34)c2)cc1
InChIInChI=1S/C30H23N3O2/c1-35-25-17-14-21(15-18-25)16-19-28(34)23-10-7-11-24(20-23)31-30-26-12-5-6-13-27(26)32-29(33-30)22-8-3-2-4-9-22/h2-20H,1H3,(H,31,32,33)/b19-16+
InChIKeyLRWVQZDLCREUSK-KNTRCKAVSA-N
XLogP6.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one 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 (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one (CID 127045212) is (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccccc4)nc4ccccc34)c2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The InChIKey is LRWVQZDLCREUSK-KNTRCKAVSA-N. The full InChI is InChI=1S/C30H23N3O2/c1-35-25-17-14-21(15-18-25)16-19-28(34)23-10-7-11-24(20-23)31-30-26-12-5-6-13-27(26)32-29(33-30)22-8-3-2-4-9-22/h2-20H,1H3,(H,31,32,33)/b19-16+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one has a molecular weight of 457.53 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 127045212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).