N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide

C29H21N3O — CID 134264530

IUPACN-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccccc3)cc3cnc(-c4ccccc4)nc23)c1
InChIInChI=1S/C29H21N3O/c1-2-27(33)31-25-15-9-14-22(17-25)26-18-23(20-10-5-3-6-11-20)16-24-19-30-29(32-28(24)26)21-12-7-4-8-13-21/h2-19H,1H2,(H,31,33)
InChIKeyZSLPGTSEWBCFPS-UHFFFAOYSA-N
MW427.51 g/mol
LogP6.76
Rot. Bonds5

About N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide

N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide (PubChem CID 134264530) has the molecular formula C29H21N3O and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
PubChem CID134264530
Molecular FormulaC29H21N3O
Molecular Weight427.51 g/mol
Exact Mass427.17
IUPAC NameN-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccccc3)cc3cnc(-c4ccccc4)nc23)c1
InChIInChI=1S/C29H21N3O/c1-2-27(33)31-25-15-9-14-22(17-25)26-18-23(20-10-5-3-6-11-20)16-24-19-30-29(32-28(24)26)21-12-7-4-8-13-21/h2-19H,1H2,(H,31,33)
InChIKeyZSLPGTSEWBCFPS-UHFFFAOYSA-N
XLogP6.76
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid
CID 146637171
N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 140850723
4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 134265085
N-[3-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265846
N-[3-[2-amino-6-(3-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265044
N-[3-[2-amino-6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265414
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
N-[3-[6-(3-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 134264800
N-[3-[6-[6-(3-fluorophenoxy)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134264823
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
CID 162528250
N-[3-[6-(3-fluorophenyl)quinazolin-8-yl]phenyl]-3-iminoprop-2-enamide
CID 134276293

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide (CID 134264530) is N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccccc3)cc3cnc(-c4ccccc4)nc23)c1.
What is the InChIKey of N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide?
The InChIKey is ZSLPGTSEWBCFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O/c1-2-27(33)31-25-15-9-14-22(17-25)26-18-23(20-10-5-3-6-11-20)16-24-19-30-29(32-28(24)26)21-12-7-4-8-13-21/h2-19H,1H2,(H,31,33).
What are the key properties of N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide?
N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide has a molecular weight of 427.51 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 134264530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).