1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene

C34H40O3 — CID 171421206

IUPAC1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene
SMILESC=CCOc1ccc(C(c2cc(C)c(OCC=C)c(C)c2C)c2cc(C)c(OCC=C)c(C)c2C)cc1
InChIInChI=1S/C34H40O3/c1-10-17-35-29-15-13-28(14-16-29)32(30-20-22(4)33(36-18-11-2)26(8)24(30)6)31-21-23(5)34(37-19-12-3)27(9)25(31)7/h10-16,20-21,32H,1-3,17-19H2,4-9H3
InChIKeyPQDYWGNALHYZSB-UHFFFAOYSA-N
MW496.69 g/mol
LogP8.41
Rot. Bonds12

About 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene

1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene (PubChem CID 171421206) has the molecular formula C34H40O3 and a molecular weight of 496.69 g/mol. Its IUPAC name is 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene
PubChem CID171421206
Molecular FormulaC34H40O3
Molecular Weight496.69 g/mol
Exact Mass496.30
IUPAC Name1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene
SMILESC=CCOc1ccc(C(c2cc(C)c(OCC=C)c(C)c2C)c2cc(C)c(OCC=C)c(C)c2C)cc1
InChIInChI=1S/C34H40O3/c1-10-17-35-29-15-13-28(14-16-29)32(30-20-22(4)33(36-18-11-2)26(8)24(30)6)31-21-23(5)34(37-19-12-3)27(9)25(31)7/h10-16,20-21,32H,1-3,17-19H2,4-9H3
InChIKeyPQDYWGNALHYZSB-UHFFFAOYSA-N
XLogP8.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene?
The IUPAC name of 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene (CID 171421206) is 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene.
What is the SMILES notation for 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene?
The canonical SMILES for 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene is C=CCOc1ccc(C(c2cc(C)c(OCC=C)c(C)c2C)c2cc(C)c(OCC=C)c(C)c2C)cc1.
What is the InChIKey of 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene?
The InChIKey is PQDYWGNALHYZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O3/c1-10-17-35-29-15-13-28(14-16-29)32(30-20-22(4)33(36-18-11-2)26(8)24(30)6)31-21-23(5)34(37-19-12-3)27(9)25(31)7/h10-16,20-21,32H,1-3,17-19H2,4-9H3.
What are the key properties of 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene?
1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene has a molecular weight of 496.69 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-2-prop-2-enoxy-5-[(4-prop-2-enoxyphenyl)-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)methyl]benzene is sourced from PubChem (CID 171421206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).