4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol

C25H22O2S — CID 3070117

IUPAC4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol
SMILESC=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccc(O)cc1
InChIInChI=1S/C25H22O2S/c1-3-15-27-19-13-14-22-24(16-19)28-23-8-6-5-7-21(23)20(4-2)25(22)17-9-11-18(26)12-10-17/h3,5-14,16,26H,1,4,15H2,2H3
InChIKeyKZAHIQFFJCFOEO-UHFFFAOYSA-N
MW386.52 g/mol
LogP6.79
Rot. Bonds5

About 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol

4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol (PubChem CID 3070117) has the molecular formula C25H22O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol.

Molecular Properties

Compound Name4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol
PubChem CID3070117
Molecular FormulaC25H22O2S
Molecular Weight386.52 g/mol
Exact Mass386.13
IUPAC Name4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol
SMILESC=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccc(O)cc1
InChIInChI=1S/C25H22O2S/c1-3-15-27-19-13-14-22-24(16-19)28-23-8-6-5-7-21(23)20(4-2)25(22)17-9-11-18(26)12-10-17/h3,5-14,16,26H,1,4,15H2,2H3
InChIKeyKZAHIQFFJCFOEO-UHFFFAOYSA-N
XLogP6.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol?
The IUPAC name of 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol (CID 3070117) is 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol.
What is the SMILES notation for 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol?
The canonical SMILES for 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol is C=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccc(O)cc1.
What is the InChIKey of 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol?
The InChIKey is KZAHIQFFJCFOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O2S/c1-3-15-27-19-13-14-22-24(16-19)28-23-8-6-5-7-21(23)20(4-2)25(22)17-9-11-18(26)12-10-17/h3,5-14,16,26H,1,4,15H2,2H3.
What are the key properties of 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol?
4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol has a molecular weight of 386.52 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-2-prop-2-enoxybenzo[b][1]benzothiepin-5-yl)phenol is sourced from PubChem (CID 3070117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).