1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane

C23H30 — CID 144776018

IUPAC1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane
SMILESC=C(C)c1cc(/C=C/c2ccccc2)cc(C(C)(C)C)c1.CC
InChIInChI=1S/C21H24.C2H6/c1-16(2)19-13-18(14-20(15-19)21(3,4)5)12-11-17-9-7-6-8-10-17;1-2/h6-15H,1H2,2-5H3;1-2H3/b12-11+;
InChIKeyNAOHDFDILNDQHH-CALJPSDSSA-N
MW306.49 g/mol
LogP7.21
Rot. Bonds3

About 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane

1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane (PubChem CID 144776018) has the molecular formula C23H30 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane
PubChem CID144776018
Molecular FormulaC23H30
Molecular Weight306.49 g/mol
Exact Mass306.23
IUPAC Name1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane
SMILESC=C(C)c1cc(/C=C/c2ccccc2)cc(C(C)(C)C)c1.CC
InChIInChI=1S/C21H24.C2H6/c1-16(2)19-13-18(14-20(15-19)21(3,4)5)12-11-17-9-7-6-8-10-17;1-2/h6-15H,1H2,2-5H3;1-2H3/b12-11+;
InChIKeyNAOHDFDILNDQHH-CALJPSDSSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane?
The IUPAC name of 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane (CID 144776018) is 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane.
What is the SMILES notation for 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane?
The canonical SMILES for 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane is C=C(C)c1cc(/C=C/c2ccccc2)cc(C(C)(C)C)c1.CC.
What is the InChIKey of 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane?
The InChIKey is NAOHDFDILNDQHH-CALJPSDSSA-N. The full InChI is InChI=1S/C21H24.C2H6/c1-16(2)19-13-18(14-20(15-19)21(3,4)5)12-11-17-9-7-6-8-10-17;1-2/h6-15H,1H2,2-5H3;1-2H3/b12-11+;.
What are the key properties of 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane?
1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane has a molecular weight of 306.49 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-2-phenylethenyl]-5-prop-1-en-2-ylbenzene;ethane is sourced from PubChem (CID 144776018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).