1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene

C24H22 — CID 174116925

IUPAC1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene
SMILESC=C/C(=C\C=C(/C)c1ccc2cccccc1-2)c1ccc(C)cc1
InChIInChI=1S/C24H22/c1-4-20(21-13-10-18(2)11-14-21)15-12-19(3)23-17-16-22-8-6-5-7-9-24(22)23/h4-17H,1H2,2-3H3/b19-12+,20-15+
InChIKeyBFIAGIJJQLMRQE-IRVPIMSSSA-N
MW310.44 g/mol
LogP6.77
Rot. Bonds4

About 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene

1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene (PubChem CID 174116925) has the molecular formula C24H22 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene.

Molecular Properties

Compound Name1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene
PubChem CID174116925
Molecular FormulaC24H22
Molecular Weight310.44 g/mol
Exact Mass310.17
IUPAC Name1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene
SMILESC=C/C(=C\C=C(/C)c1ccc2cccccc1-2)c1ccc(C)cc1
InChIInChI=1S/C24H22/c1-4-20(21-13-10-18(2)11-14-21)15-12-19(3)23-17-16-22-8-6-5-7-9-24(22)23/h4-17H,1H2,2-3H3/b19-12+,20-15+
InChIKeyBFIAGIJJQLMRQE-IRVPIMSSSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]quinoline
CID 156519406
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
(4-methylphenyl)-[2-(4-phenylphenyl)phenyl]methanimine
CID 135008766
1-[(E)-1-methoxyprop-1-en-2-yl]-2-phenylbenzene
CID 102364052
[4-[(1E,3E)-1-ethenyl-4-(4-phosphanylphenyl)penta-1,3-dienyl]phenyl]phosphane
CID 138565562
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
1-(1-azulen-1-ylethenyl)azulene
CID 21389906
N-[4-[10-[5-[10-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]phenyl]-N,4-diphenylaniline
CID 143567046

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene?
The IUPAC name of 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene (CID 174116925) is 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene.
What is the SMILES notation for 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene?
The canonical SMILES for 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene is C=C/C(=C\C=C(/C)c1ccc2cccccc1-2)c1ccc(C)cc1.
What is the InChIKey of 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene?
The InChIKey is BFIAGIJJQLMRQE-IRVPIMSSSA-N. The full InChI is InChI=1S/C24H22/c1-4-20(21-13-10-18(2)11-14-21)15-12-19(3)23-17-16-22-8-6-5-7-9-24(22)23/h4-17H,1H2,2-3H3/b19-12+,20-15+.
What are the key properties of 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene?
1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene has a molecular weight of 310.44 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene is sourced from PubChem (CID 174116925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).