3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene

C29H31N — CID 142303395

IUPAC3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene
SMILESC=CC.C=CC(/C=C/C(=C)C1=C(c2cccc(C)c2)c2ccccc2NC1=C)=C\C
InChIInChI=1S/C26H25N.C3H6/c1-6-21(7-2)16-15-19(4)25-20(5)27-24-14-9-8-13-23(24)26(25)22-12-10-11-18(3)17-22;1-3-2/h6-17,27H,1,4-5H2,2-3H3;3H,1H2,2H3/b16-15+,21-7+;
InChIKeyQLXRNJKAKSDEFI-HDNDIROVSA-N
MW393.57 g/mol
LogP8.17
Rot. Bonds5

About 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene

3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene (PubChem CID 142303395) has the molecular formula C29H31N and a molecular weight of 393.57 g/mol. Its IUPAC name is 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene.

Molecular Properties

Compound Name3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene
PubChem CID142303395
Molecular FormulaC29H31N
Molecular Weight393.57 g/mol
Exact Mass393.25
IUPAC Name3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene
SMILESC=CC.C=CC(/C=C/C(=C)C1=C(c2cccc(C)c2)c2ccccc2NC1=C)=C\C
InChIInChI=1S/C26H25N.C3H6/c1-6-21(7-2)16-15-19(4)25-20(5)27-24-14-9-8-13-23(24)26(25)22-12-10-11-18(3)17-22;1-3-2/h6-17,27H,1,4-5H2,2-3H3;3H,1H2,2H3/b16-15+,21-7+;
InChIKeyQLXRNJKAKSDEFI-HDNDIROVSA-N
XLogP8.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene?
The IUPAC name of 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene (CID 142303395) is 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene.
What is the SMILES notation for 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene?
The canonical SMILES for 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene is C=CC.C=CC(/C=C/C(=C)C1=C(c2cccc(C)c2)c2ccccc2NC1=C)=C\C.
What is the InChIKey of 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene?
The InChIKey is QLXRNJKAKSDEFI-HDNDIROVSA-N. The full InChI is InChI=1S/C26H25N.C3H6/c1-6-21(7-2)16-15-19(4)25-20(5)27-24-14-9-8-13-23(24)26(25)22-12-10-11-18(3)17-22;1-3-2/h6-17,27H,1,4-5H2,2-3H3;3H,1H2,2H3/b16-15+,21-7+;.
What are the key properties of 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene?
3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene has a molecular weight of 393.57 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-5-ethenylhepta-1,3,5-trien-2-yl]-2-methylidene-4-(3-methylphenyl)-1H-quinoline;prop-1-ene is sourced from PubChem (CID 142303395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).