ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate

C25H23NO2 — CID 11245638

IUPACethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\CC)c2cccc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C25H23NO2/c1-3-18(16-17-12-14-19(15-13-17)25(27)28-4-2)20-9-7-11-23-24(20)21-8-5-6-10-22(21)26-23/h5-16,26H,3-4H2,1-2H3/b18-16+
InChIKeyHVOQSRZWMSKHCC-FBMGVBCBSA-N
MW369.46 g/mol
LogP6.45
Rot. Bonds5

About ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate

ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate (PubChem CID 11245638) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate
PubChem CID11245638
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Nameethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\CC)c2cccc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C25H23NO2/c1-3-18(16-17-12-14-19(15-13-17)25(27)28-4-2)20-9-7-11-23-24(20)21-8-5-6-10-22(21)26-23/h5-16,26H,3-4H2,1-2H3/b18-16+
InChIKeyHVOQSRZWMSKHCC-FBMGVBCBSA-N
XLogP6.45
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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US10266491, Example 4
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate (CID 11245638) is ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C(\CC)c2cccc3[nH]c4ccccc4c23)cc1.
What is the InChIKey of ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate?
The InChIKey is HVOQSRZWMSKHCC-FBMGVBCBSA-N. The full InChI is InChI=1S/C25H23NO2/c1-3-18(16-17-12-14-19(15-13-17)25(27)28-4-2)20-9-7-11-23-24(20)21-8-5-6-10-22(21)26-23/h5-16,26H,3-4H2,1-2H3/b18-16+.
What are the key properties of ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate?
ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate has a molecular weight of 369.46 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(9H-carbazol-4-yl)but-1-enyl]benzoate is sourced from PubChem (CID 11245638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).