(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid

C27H24O6S — CID 158276596

IUPAC(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid
SMILESCOc1ccc(C2=C(Oc3ccc(/C(C)=C(\C)C(=O)O)cc3)c3ccc(OC)cc3S2=O)cc1
InChIInChI=1S/C27H24O6S/c1-16(17(2)27(28)29)18-5-11-21(12-6-18)33-25-23-14-13-22(32-4)15-24(23)34(30)26(25)19-7-9-20(31-3)10-8-19/h5-15H,1-4H3,(H,28,29)/b17-16+
InChIKeyGJRKELADYWDANR-WUKNDPDISA-N
MW476.55 g/mol
LogP5.61
Rot. Bonds7

About (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid

(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid (PubChem CID 158276596) has the molecular formula C27H24O6S and a molecular weight of 476.55 g/mol. Its IUPAC name is (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid
PubChem CID158276596
Molecular FormulaC27H24O6S
Molecular Weight476.55 g/mol
Exact Mass476.13
IUPAC Name(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid
SMILESCOc1ccc(C2=C(Oc3ccc(/C(C)=C(\C)C(=O)O)cc3)c3ccc(OC)cc3S2=O)cc1
InChIInChI=1S/C27H24O6S/c1-16(17(2)27(28)29)18-5-11-21(12-6-18)33-25-23-14-13-22(32-4)15-24(23)34(30)26(25)19-7-9-20(31-3)10-8-19/h5-15H,1-4H3,(H,28,29)/b17-16+
InChIKeyGJRKELADYWDANR-WUKNDPDISA-N
XLogP5.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid (CID 158276596) is (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid is COc1ccc(C2=C(Oc3ccc(/C(C)=C(\C)C(=O)O)cc3)c3ccc(OC)cc3S2=O)cc1.
What is the InChIKey of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid?
The InChIKey is GJRKELADYWDANR-WUKNDPDISA-N. The full InChI is InChI=1S/C27H24O6S/c1-16(17(2)27(28)29)18-5-11-21(12-6-18)33-25-23-14-13-22(32-4)15-24(23)34(30)26(25)19-7-9-20(31-3)10-8-19/h5-15H,1-4H3,(H,28,29)/b17-16+.
What are the key properties of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid?
(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid has a molecular weight of 476.55 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 158276596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).