(E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid

C23H16O4S — CID 78323008

IUPAC(E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C23H16O4S/c24-17-9-12-19-20(14-17)28-23(16-4-2-1-3-5-16)22(19)27-18-10-6-15(7-11-18)8-13-21(25)26/h1-14,24H,(H,25,26)/b13-8+
InChIKeyFEDWJIBGFMNAAB-MDWZMJQESA-N
MW388.44 g/mol
LogP6.16
Rot. Bonds5

About (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid (PubChem CID 78323008) has the molecular formula C23H16O4S and a molecular weight of 388.44 g/mol. Its IUPAC name is (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
PubChem CID78323008
Molecular FormulaC23H16O4S
Molecular Weight388.44 g/mol
Exact Mass388.08
IUPAC Name(E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C23H16O4S/c24-17-9-12-19-20(14-17)28-23(16-4-2-1-3-5-16)22(19)27-18-10-6-15(7-11-18)8-13-21(25)26/h1-14,24H,(H,25,26)/b13-8+
InChIKeyFEDWJIBGFMNAAB-MDWZMJQESA-N
XLogP6.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid (CID 78323008) is (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The InChIKey is FEDWJIBGFMNAAB-MDWZMJQESA-N. The full InChI is InChI=1S/C23H16O4S/c24-17-9-12-19-20(14-17)28-23(16-4-2-1-3-5-16)22(19)27-18-10-6-15(7-11-18)8-13-21(25)26/h1-14,24H,(H,25,26)/b13-8+.
What are the key properties of (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid has a molecular weight of 388.44 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78323008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).