3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol

C25H24O4S — CID 3070125

IUPAC3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol
SMILESCCC1=C(c2ccc(O)cc2)c2ccc(OCC(O)CO)cc2Sc2ccccc21
InChIInChI=1S/C25H24O4S/c1-2-20-21-5-3-4-6-23(21)30-24-13-19(29-15-18(28)14-26)11-12-22(24)25(20)16-7-9-17(27)10-8-16/h3-13,18,26-28H,2,14-15H2,1H3
InChIKeyALAWFOUNZCSZPS-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.96
Rot. Bonds6

About 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol

3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol (PubChem CID 3070125) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol
PubChem CID3070125
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Name3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol
SMILESCCC1=C(c2ccc(O)cc2)c2ccc(OCC(O)CO)cc2Sc2ccccc21
InChIInChI=1S/C25H24O4S/c1-2-20-21-5-3-4-6-23(21)30-24-13-19(29-15-18(28)14-26)11-12-22(24)25(20)16-7-9-17(27)10-8-16/h3-13,18,26-28H,2,14-15H2,1H3
InChIKeyALAWFOUNZCSZPS-UHFFFAOYSA-N
XLogP4.96
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol (CID 3070125) is 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol is CCC1=C(c2ccc(O)cc2)c2ccc(OCC(O)CO)cc2Sc2ccccc21.
What is the InChIKey of 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol?
The InChIKey is ALAWFOUNZCSZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S/c1-2-20-21-5-3-4-6-23(21)30-24-13-19(29-15-18(28)14-26)11-12-22(24)25(20)16-7-9-17(27)10-8-16/h3-13,18,26-28H,2,14-15H2,1H3.
What are the key properties of 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol?
3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol has a molecular weight of 420.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzothiepin-2-yl]oxypropane-1,2-diol is sourced from PubChem (CID 3070125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).