[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate

C28H24O5S — CID 129221104

IUPAC[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
SMILESCOc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1
InChIInChI=1S/C28H24O5S/c1-17-13-18(2)25(19(3)14-17)26(30)28-27(23-10-9-22(31-4)15-24(23)34-28)33-21-7-5-20(6-8-21)11-12-32-16-29/h5-16H,1-4H3/b12-11+
InChIKeyCHCXXEIWVPFQIL-VAWYXSNFSA-N
MW472.56 g/mol
LogP7.00
Rot. Bonds8

About [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate

[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate (PubChem CID 129221104) has the molecular formula C28H24O5S and a molecular weight of 472.56 g/mol. Its IUPAC name is [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate.

Molecular Properties

Compound Name[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
PubChem CID129221104
Molecular FormulaC28H24O5S
Molecular Weight472.56 g/mol
Exact Mass472.13
IUPAC Name[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
SMILESCOc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1
InChIInChI=1S/C28H24O5S/c1-17-13-18(2)25(19(3)14-17)26(30)28-27(23-10-9-22(31-4)15-24(23)34-28)33-21-7-5-20(6-8-21)11-12-32-16-29/h5-16H,1-4H3/b12-11+
InChIKeyCHCXXEIWVPFQIL-VAWYXSNFSA-N
XLogP7.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221118
[(E)-2-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[4-[[2-(2,4-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate;[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 158007597
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
CID 129228137
(2,4-dimethylphenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221155
[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221097
[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528989
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
bis([(E)-2-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate);[(E)-2-[4-[[6-hydroxy-2-(3-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 160644892
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde
CID 129228140
[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate
CID 129221115
[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528986

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The IUPAC name of [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate (CID 129221104) is [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate.
What is the SMILES notation for [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The canonical SMILES for [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate is COc1ccc2c(Oc3ccc(/C=C/OC=O)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1.
What is the InChIKey of [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The InChIKey is CHCXXEIWVPFQIL-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H24O5S/c1-17-13-18(2)25(19(3)14-17)26(30)28-27(23-10-9-22(31-4)15-24(23)34-28)33-21-7-5-20(6-8-21)11-12-32-16-29/h5-16H,1-4H3/b12-11+.
What are the key properties of [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate has a molecular weight of 472.56 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate is sourced from PubChem (CID 129221104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).