2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline

C31H25N3 — CID 144839302

IUPAC2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline
SMILESC=C(/C=C(/c1ncc2ccccc2n1)c1ccc2c(C(=C)C)ccnc2c1C)c1ccccc1
InChIInChI=1S/C31H25N3/c1-20(2)25-16-17-32-30-22(4)26(14-15-27(25)30)28(18-21(3)23-10-6-5-7-11-23)31-33-19-24-12-8-9-13-29(24)34-31/h5-19H,1,3H2,2,4H3/b28-18+
InChIKeyJVWKHIJMYJVFRH-MTDXEUNCSA-N
MW439.56 g/mol
LogP7.66
Rot. Bonds5

About 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline

2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline (PubChem CID 144839302) has the molecular formula C31H25N3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline.

Molecular Properties

Compound Name2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline
PubChem CID144839302
Molecular FormulaC31H25N3
Molecular Weight439.56 g/mol
Exact Mass439.20
IUPAC Name2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline
SMILESC=C(/C=C(/c1ncc2ccccc2n1)c1ccc2c(C(=C)C)ccnc2c1C)c1ccccc1
InChIInChI=1S/C31H25N3/c1-20(2)25-16-17-32-30-22(4)26(14-15-27(25)30)28(18-21(3)23-10-6-5-7-11-23)31-33-19-24-12-8-9-13-29(24)34-31/h5-19H,1,3H2,2,4H3/b28-18+
InChIKeyJVWKHIJMYJVFRH-MTDXEUNCSA-N
XLogP7.66
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline with MolForge

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Related Compounds

8-methyl-5-[(2E)-4-phenylpenta-2,4-dien-2-yl]-7-[(Z)-prop-1-enyl]quinoline
CID 144969438
5-prop-1-en-2-ylquinolin-8-ol
CID 142945395
(7-benzoyl-1,10-phenanthrolin-4-yl)-phenylmethanone
CID 175025470
[(1Z)-1-ethoxy-3-phenylbuta-1,3-dienoxy]-trimethylsilane
CID 177433215
6-[(E)-2-(1H-indazol-5-yl)ethenyl]-4-prop-1-en-2-ylquinoline
CID 163628297
8-methyl-1-phenylmethoxy-2-prop-1-en-2-ylnaphthalene
CID 14986463
quinazoline-2-carboxylate
CID 19006949
2-chloro-5-prop-1-en-2-ylquinoline
CID 119084095
7-ethenyl-8-prop-1-en-2-ylquinoline
CID 144820069
dimethyl-phenyl-[(1Z)-3-phenyl-1-trimethylsilyloxybuta-1,3-dienyl]silane
CID 101122048
2-methylquinazoline
CID 588987
3-phenyl-1-quinazolin-2-ylprop-2-en-1-one
CID 174920996

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline?
The IUPAC name of 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline (CID 144839302) is 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline.
What is the SMILES notation for 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline?
The canonical SMILES for 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline is C=C(/C=C(/c1ncc2ccccc2n1)c1ccc2c(C(=C)C)ccnc2c1C)c1ccccc1.
What is the InChIKey of 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline?
The InChIKey is JVWKHIJMYJVFRH-MTDXEUNCSA-N. The full InChI is InChI=1S/C31H25N3/c1-20(2)25-16-17-32-30-22(4)26(14-15-27(25)30)28(18-21(3)23-10-6-5-7-11-23)31-33-19-24-12-8-9-13-29(24)34-31/h5-19H,1,3H2,2,4H3/b28-18+.
What are the key properties of 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline?
2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline has a molecular weight of 439.56 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-(8-methyl-4-prop-1-en-2-ylquinolin-7-yl)-3-phenylbuta-1,3-dienyl]quinazoline is sourced from PubChem (CID 144839302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).