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

C21H24O3 — CID 10543981

IUPAC4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid
SMILESCOc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C(C)(C)C
InChIInChI=1S/C21H24O3/c1-14(12-15-6-8-16(9-7-15)20(22)23)17-10-11-19(24-5)18(13-17)21(2,3)4/h6-13H,1-5H3,(H,22,23)/b14-12+
InChIKeyBLEJDTRDMNNODF-WYMLVPIESA-N
MW324.42 g/mol
LogP5.25
Rot. Bonds4

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

4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid (PubChem CID 10543981) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid
PubChem CID10543981
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid
SMILESCOc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C(C)(C)C
InChIInChI=1S/C21H24O3/c1-14(12-15-6-8-16(9-7-15)20(22)23)17-10-11-19(24-5)18(13-17)21(2,3)4/h6-13H,1-5H3,(H,22,23)/b14-12+
InChIKeyBLEJDTRDMNNODF-WYMLVPIESA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
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-methoxyphenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid (CID 10543981) is 4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid is COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C(C)(C)C.
What is the InChIKey of 4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid?
The InChIKey is BLEJDTRDMNNODF-WYMLVPIESA-N. The full InChI is InChI=1S/C21H24O3/c1-14(12-15-6-8-16(9-7-15)20(22)23)17-10-11-19(24-5)18(13-17)21(2,3)4/h6-13H,1-5H3,(H,22,23)/b14-12+.
What are the key properties of 4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid?
4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid has a molecular weight of 324.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 10543981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).