1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol

C25H21BrO3S — CID 123185681

IUPAC1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol
SMILESC=CCOc1cc(OCc2ccccc2)c(Br)cc1C(O)c1cc2ccccc2s1
InChIInChI=1S/C25H21BrO3S/c1-2-12-28-21-15-22(29-16-17-8-4-3-5-9-17)20(26)14-19(21)25(27)24-13-18-10-6-7-11-23(18)30-24/h2-11,13-15,25,27H,1,12,16H2
InChIKeyLWVXXLDISSLBMS-UHFFFAOYSA-N
MW481.41 g/mol
LogP6.89
Rot. Bonds8

About 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol

1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol (PubChem CID 123185681) has the molecular formula C25H21BrO3S and a molecular weight of 481.41 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol
PubChem CID123185681
Molecular FormulaC25H21BrO3S
Molecular Weight481.41 g/mol
Exact Mass480.04
IUPAC Name1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol
SMILESC=CCOc1cc(OCc2ccccc2)c(Br)cc1C(O)c1cc2ccccc2s1
InChIInChI=1S/C25H21BrO3S/c1-2-12-28-21-15-22(29-16-17-8-4-3-5-9-17)20(26)14-19(21)25(27)24-13-18-10-6-7-11-23(18)30-24/h2-11,13-15,25,27H,1,12,16H2
InChIKeyLWVXXLDISSLBMS-UHFFFAOYSA-N
XLogP6.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol?
The IUPAC name of 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol (CID 123185681) is 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol.
What is the SMILES notation for 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol?
The canonical SMILES for 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol is C=CCOc1cc(OCc2ccccc2)c(Br)cc1C(O)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol?
The InChIKey is LWVXXLDISSLBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO3S/c1-2-12-28-21-15-22(29-16-17-8-4-3-5-9-17)20(26)14-19(21)25(27)24-13-18-10-6-7-11-23(18)30-24/h2-11,13-15,25,27H,1,12,16H2.
What are the key properties of 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol?
1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol has a molecular weight of 481.41 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(5-bromo-4-phenylmethoxy-2-prop-2-enoxyphenyl)methanol is sourced from PubChem (CID 123185681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).