1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene

C21H22 — CID 144508222

IUPAC1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene
SMILESC=C(/C=C(\C=C/C)c1ccccc1C)c1ccccc1C
InChIInChI=1S/C21H22/c1-5-10-19(21-14-9-7-12-17(21)3)15-18(4)20-13-8-6-11-16(20)2/h5-15H,4H2,1-3H3/b10-5-,19-15+
InChIKeyHZFLWMWPGMTKFV-NQILAJBMSA-N
MW274.41 g/mol
LogP5.98
Rot. Bonds4

About 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene

1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene (PubChem CID 144508222) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene
PubChem CID144508222
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene
SMILESC=C(/C=C(\C=C/C)c1ccccc1C)c1ccccc1C
InChIInChI=1S/C21H22/c1-5-10-19(21-14-9-7-12-17(21)3)15-18(4)20-13-8-6-11-16(20)2/h5-15H,4H2,1-3H3/b10-5-,19-15+
InChIKeyHZFLWMWPGMTKFV-NQILAJBMSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.98
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

1-methyl-2-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]benzene
CID 142567671
(2Z,5E,6Z)-N-ethenyl-8-(2-methylphenyl)-5-[2-(2-methylphenyl)prop-2-enylidene]nona-2,6,8-trien-4-imine
CID 155027630
ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
cyclohepta-1,3,5-triene;ethene;1-[(2Z)-hepta-2,4-dien-4-yl]-2-methylbenzene
CID 143300739
1-methyl-2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]benzene
CID 142414325
(2E)-N,2-dimethyl-4-(2-methylphenyl)penta-2,4-dien-1-amine
CID 145429144
1-(3-ethenylhepta-1,3,5-trien-4-yl)-2-methylbenzene
CID 123213362
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
2-penta-1,3-dien-2-ylphenol
CID 123148511
1-methyl-2-[(2Z,4E,6Z)-5-methylocta-2,4,6-trien-4-yl]benzene
CID 144820853
(E)-1-(2-methylphenyl)prop-1-ene-1-thiol
CID 142259115
(1E,3Z)-2-buta-1,3-dien-2-yl-1-(2-methylphenyl)penta-1,3-dien-1-amine
CID 146556302

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene?
The IUPAC name of 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene (CID 144508222) is 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene.
What is the SMILES notation for 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene?
The canonical SMILES for 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene is C=C(/C=C(\C=C/C)c1ccccc1C)c1ccccc1C.
What is the InChIKey of 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene?
The InChIKey is HZFLWMWPGMTKFV-NQILAJBMSA-N. The full InChI is InChI=1S/C21H22/c1-5-10-19(21-14-9-7-12-17(21)3)15-18(4)20-13-8-6-11-16(20)2/h5-15H,4H2,1-3H3/b10-5-,19-15+.
What are the key properties of 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene?
1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene has a molecular weight of 274.41 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene is sourced from PubChem (CID 144508222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).