1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene

C28H30O3S — CID 143535110

IUPAC1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene
SMILESC=C/C=C\C(=C/C)Oc1ccc(C)cc1.Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C14H14O2S.C14H16O/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17(2,15)16;1-4-6-7-13(5-2)15-14-10-8-12(3)9-11-14/h3-10H,1-2H3;4-11H,1H2,2-3H3/b;7-6-,13-5+
InChIKeyJTAZQABDSHCCLB-LKHLEVTDSA-N
MW446.61 g/mol
LogP7.09
Rot. Bonds6

About 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene (PubChem CID 143535110) has the molecular formula C28H30O3S and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene
PubChem CID143535110
Molecular FormulaC28H30O3S
Molecular Weight446.61 g/mol
Exact Mass446.19
IUPAC Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene
SMILESC=C/C=C\C(=C/C)Oc1ccc(C)cc1.Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C14H14O2S.C14H16O/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17(2,15)16;1-4-6-7-13(5-2)15-14-10-8-12(3)9-11-14/h3-10H,1-2H3;4-11H,1H2,2-3H3/b;7-6-,13-5+
InChIKeyJTAZQABDSHCCLB-LKHLEVTDSA-N
XLogP7.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene (CID 143535110) is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene is C=C/C=C\C(=C/C)Oc1ccc(C)cc1.Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene?
The InChIKey is JTAZQABDSHCCLB-LKHLEVTDSA-N. The full InChI is InChI=1S/C14H14O2S.C14H16O/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17(2,15)16;1-4-6-7-13(5-2)15-14-10-8-12(3)9-11-14/h3-10H,1-2H3;4-11H,1H2,2-3H3/b;7-6-,13-5+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene?
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene has a molecular weight of 446.61 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 143535110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).