4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene

C19H18 — CID 145350974

IUPAC4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene
SMILESC=CC(=C)C(=C)C1=CC=C(c2ccccc2)CC=C1
InChIInChI=1S/C19H18/c1-4-15(2)16(3)17-11-8-12-19(14-13-17)18-9-6-5-7-10-18/h4-11,13-14H,1-3,12H2
InChIKeyXJDMCCASRUXIJX-UHFFFAOYSA-N
MW246.35 g/mol
LogP5.25
Rot. Bonds4

About 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene

4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene (PubChem CID 145350974) has the molecular formula C19H18 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene
PubChem CID145350974
Molecular FormulaC19H18
Molecular Weight246.35 g/mol
Exact Mass246.14
IUPAC Name4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene
SMILESC=CC(=C)C(=C)C1=CC=C(c2ccccc2)CC=C1
InChIInChI=1S/C19H18/c1-4-15(2)16(3)17-11-8-12-19(14-13-17)18-9-6-5-7-10-18/h4-11,13-14H,1-3,12H2
InChIKeyXJDMCCASRUXIJX-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.35
LogP ≤ 55.25
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

N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
CID 143204734
carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene
CID 158925857
1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene
CID 142964988
1-cyclopenta-1,3-dien-1-yl-4-methylbenzene;toluene
CID 144640126
1H-indene;phenol;styrene
CID 68536475
6-methylidene-2-phenylcyclohexa-1,3-diene;sulfane
CID 145149614
phenacyl
CID 11123355
1,4-diphenylbenzene;1H-indene
CID 156634731
(4-cyclopenta-1,3-dien-1-ylphenyl)-diphenylphosphane
CID 122378027
4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 143193115
azulene;1H-indene
CID 160524105
3-phenyl-4H-pyran
CID 90919544

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene?
The IUPAC name of 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene (CID 145350974) is 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene is C=CC(=C)C(=C)C1=CC=C(c2ccccc2)CC=C1.
What is the InChIKey of 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene?
The InChIKey is XJDMCCASRUXIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18/c1-4-15(2)16(3)17-11-8-12-19(14-13-17)18-9-6-5-7-10-18/h4-11,13-14H,1-3,12H2.
What are the key properties of 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene?
4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene has a molecular weight of 246.35 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene is sourced from PubChem (CID 145350974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).