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

C27H22O5S — CID 129224171

IUPACmethyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2c(C(=O)c3c(C)cccc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C27H22O5S/c1-16-5-4-6-17(2)24(16)25(30)27-26(21-13-10-19(28)15-22(21)33-27)32-20-11-7-18(8-12-20)9-14-23(29)31-3/h4-15,28H,1-3H3/b14-9+
InChIKeyFAELCXPXYSPEJB-NTEUORMPSA-N
MW458.54 g/mol
LogP6.43
Rot. Bonds6

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

methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 129224171) has the molecular formula C27H22O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID129224171
Molecular FormulaC27H22O5S
Molecular Weight458.54 g/mol
Exact Mass458.12
IUPAC Namemethyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2c(C(=O)c3c(C)cccc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C27H22O5S/c1-16-5-4-6-17(2)24(16)25(30)27-26(21-13-10-19(28)15-22(21)33-27)32-20-11-7-18(8-12-20)9-14-23(29)31-3/h4-15,28H,1-3H3/b14-9+
InChIKeyFAELCXPXYSPEJB-NTEUORMPSA-N
XLogP6.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 129224171) is methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Oc2c(C(=O)c3c(C)cccc3C)sc3cc(O)ccc23)cc1.
What is the InChIKey of methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is FAELCXPXYSPEJB-NTEUORMPSA-N. The full InChI is InChI=1S/C27H22O5S/c1-16-5-4-6-17(2)24(16)25(30)27-26(21-13-10-19(28)15-22(21)33-27)32-20-11-7-18(8-12-20)9-14-23(29)31-3/h4-15,28H,1-3H3/b14-9+.
What are the key properties of methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 458.54 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 129224171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).