1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene

C27H26O2 — CID 142908049

IUPAC1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene
SMILESC=C/C=C(\C=C/Cc1ccc(Oc2ccc(C)cc2)cc1)Oc1ccc(C)cc1
InChIInChI=1S/C27H26O2/c1-4-6-24(28-25-15-9-21(2)10-16-25)8-5-7-23-13-19-27(20-14-23)29-26-17-11-22(3)12-18-26/h4-6,8-20H,1,7H2,2-3H3/b8-5-,24-6+
InChIKeyFHIJLLMWNWGFFG-YGEJDLHBSA-N
MW382.50 g/mol
LogP7.34
Rot. Bonds8

About 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene

1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene (PubChem CID 142908049) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene
PubChem CID142908049
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Name1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene
SMILESC=C/C=C(\C=C/Cc1ccc(Oc2ccc(C)cc2)cc1)Oc1ccc(C)cc1
InChIInChI=1S/C27H26O2/c1-4-6-24(28-25-15-9-21(2)10-16-25)8-5-7-23-13-19-27(20-14-23)29-26-17-11-22(3)12-18-26/h4-6,8-20H,1,7H2,2-3H3/b8-5-,24-6+
InChIKeyFHIJLLMWNWGFFG-YGEJDLHBSA-N
XLogP7.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-[4-[(3E,5Z)-7-(4-methylphenyl)hepta-1,3,5-trien-4-yl]oxyphenyl]methanone
CID 126710319
ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium
CID 142964964
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147
1-methyl-4-penta-1,3-dien-3-yloxybenzene
CID 123811564
1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene
CID 102046771
ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene
CID 177026748
ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene
CID 144511100
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxynaphthalene
CID 143269279
1-methyl-4-[2-[4-(4-methylphenoxy)phenyl]ethyl]benzene
CID 126542735
1-methyl-4-[4-[[4-[4-[[4-[4-[[4-(4-methylphenoxy)phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 130432775
[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
CID 142809122
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene?
The IUPAC name of 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene (CID 142908049) is 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene.
What is the SMILES notation for 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene?
The canonical SMILES for 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene is C=C/C=C(\C=C/Cc1ccc(Oc2ccc(C)cc2)cc1)Oc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene?
The InChIKey is FHIJLLMWNWGFFG-YGEJDLHBSA-N. The full InChI is InChI=1S/C27H26O2/c1-4-6-24(28-25-15-9-21(2)10-16-25)8-5-7-23-13-19-27(20-14-23)29-26-17-11-22(3)12-18-26/h4-6,8-20H,1,7H2,2-3H3/b8-5-,24-6+.
What are the key properties of 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene?
1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene has a molecular weight of 382.50 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene is sourced from PubChem (CID 142908049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).