1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene

C21H22 — CID 142394610

IUPAC1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene
SMILESC=C/C=C\C(=C/C)c1ccc(-c2ccc(CC)cc2)cc1
InChIInChI=1S/C21H22/c1-4-7-8-18(6-3)19-13-15-21(16-14-19)20-11-9-17(5-2)10-12-20/h4,6-16H,1,5H2,2-3H3/b8-7-,18-6+
InChIKeyWWPVRUPNPKLVLU-DFECTBCJSA-N
MW274.41 g/mol
LogP6.06
Rot. Bonds5

About 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene

1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene (PubChem CID 142394610) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene
PubChem CID142394610
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene
SMILESC=C/C=C\C(=C/C)c1ccc(-c2ccc(CC)cc2)cc1
InChIInChI=1S/C21H22/c1-4-7-8-18(6-3)19-13-15-21(16-14-19)20-11-9-17(5-2)10-12-20/h4,6-16H,1,5H2,2-3H3/b8-7-,18-6+
InChIKeyWWPVRUPNPKLVLU-DFECTBCJSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 56.06
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

ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
CID 143259588
1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 144639814
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]aniline
CID 142183430
N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 143445033
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
ethenamine;1-ethyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene;2-methylprop-1-ene;prop-1-ene
CID 142077312
(1Z,3E)-3-(4-ethylphenyl)hexa-1,3,5-trien-1-amine
CID 118425061
(2E,4Z)-3-(4-methylphenyl)hepta-2,4,6-trien-1-ol
CID 143644627
1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)
CID 145217101
2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylpyridine
CID 145357948
4-(4-ethylphenyl)benzamide
CID 53425878
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene?
The IUPAC name of 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene (CID 142394610) is 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene.
What is the SMILES notation for 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene?
The canonical SMILES for 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene is C=C/C=C\C(=C/C)c1ccc(-c2ccc(CC)cc2)cc1.
What is the InChIKey of 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene?
The InChIKey is WWPVRUPNPKLVLU-DFECTBCJSA-N. The full InChI is InChI=1S/C21H22/c1-4-7-8-18(6-3)19-13-15-21(16-14-19)20-11-9-17(5-2)10-12-20/h4,6-16H,1,5H2,2-3H3/b8-7-,18-6+.
What are the key properties of 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene?
1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene has a molecular weight of 274.41 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene is sourced from PubChem (CID 142394610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).