4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid

C20H22O3 — CID 10519016

IUPAC4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H22O3/c1-13(11-14-5-7-15(8-6-14)19(22)23)16-9-10-18(21)17(12-16)20(2,3)4/h5-12,21H,1-4H3,(H,22,23)/b13-11+
InChIKeyQTSPAYWZFDRSJK-ACCUITESSA-N
MW310.39 g/mol
LogP4.95
Rot. Bonds3

About 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid

4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid (PubChem CID 10519016) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid
PubChem CID10519016
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H22O3/c1-13(11-14-5-7-15(8-6-14)19(22)23)16-9-10-18(21)17(12-16)20(2,3)4/h5-12,21H,1-4H3,(H,22,23)/b13-11+
InChIKeyQTSPAYWZFDRSJK-ACCUITESSA-N
XLogP4.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid (CID 10519016) is 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid?
The InChIKey is QTSPAYWZFDRSJK-ACCUITESSA-N. The full InChI is InChI=1S/C20H22O3/c1-13(11-14-5-7-15(8-6-14)19(22)23)16-9-10-18(21)17(12-16)20(2,3)4/h5-12,21H,1-4H3,(H,22,23)/b13-11+.
What are the key properties of 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid?
4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid has a molecular weight of 310.39 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 10519016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).