methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C24H17FO4S — CID 78324256

IUPACmethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H17FO4S/c1-28-22(27)13-4-15-2-10-19(11-3-15)29-23-20-12-9-18(26)14-21(20)30-24(23)16-5-7-17(25)8-6-16/h2-14,26H,1H3/b13-4+
InChIKeyYWWWSZQEAFDWGO-YIXHJXPBSA-N
MW420.46 g/mol
LogP6.39
Rot. Bonds5

About methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 78324256) has the molecular formula C24H17FO4S and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID78324256
Molecular FormulaC24H17FO4S
Molecular Weight420.46 g/mol
Exact Mass420.08
IUPAC Namemethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H17FO4S/c1-28-22(27)13-4-15-2-10-19(11-3-15)29-23-20-12-9-18(26)14-21(20)30-24(23)16-5-7-17(25)8-6-16/h2-14,26H,1H3/b13-4+
InChIKeyYWWWSZQEAFDWGO-YIXHJXPBSA-N
XLogP6.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide
CID 78323953
methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate
CID 154041550
(E)-3-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322700
(E)-3-[4-[[2-(3-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322698
(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoate
CID 158614067
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224095
(E)-3-[4-[[2-[2-(1,1-difluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-4-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one;(E)-4-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 158643200
3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123281381
(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118574954
(E)-3-[4-[[2-[2-(fluoromethoxy)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118585686
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 78324256) is methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is YWWWSZQEAFDWGO-YIXHJXPBSA-N. The full InChI is InChI=1S/C24H17FO4S/c1-28-22(27)13-4-15-2-10-19(11-3-15)29-23-20-12-9-18(26)14-21(20)30-24(23)16-5-7-17(25)8-6-16/h2-14,26H,1H3/b13-4+.
What are the key properties of methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 78324256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).