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

C24H14ClFO5S — CID 129205529

IUPAC(E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3Cl)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H14ClFO5S/c25-19-11-14(26)4-8-17(19)22(30)24-23(18-9-5-15(27)12-20(18)32-24)31-16-6-1-13(2-7-16)3-10-21(28)29/h1-12,27H,(H,28,29)/b10-3+
InChIKeyXTIQELJXJFUAOZ-XCVCLJGOSA-N
MW468.89 g/mol
LogP6.52
Rot. Bonds6

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

(E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205529) has the molecular formula C24H14ClFO5S and a molecular weight of 468.89 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID129205529
Molecular FormulaC24H14ClFO5S
Molecular Weight468.89 g/mol
Exact Mass468.02
IUPAC Name(E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3Cl)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H14ClFO5S/c25-19-11-14(26)4-8-17(19)22(30)24-23(18-9-5-15(27)12-20(18)32-24)31-16-6-1-13(2-7-16)3-10-21(28)29/h1-12,27H,(H,28,29)/b10-3+
InChIKeyXTIQELJXJFUAOZ-XCVCLJGOSA-N
XLogP6.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.89
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205529) is (E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3Cl)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is XTIQELJXJFUAOZ-XCVCLJGOSA-N. The full InChI is InChI=1S/C24H14ClFO5S/c25-19-11-14(26)4-8-17(19)22(30)24-23(18-9-5-15(27)12-20(18)32-24)31-16-6-1-13(2-7-16)3-10-21(28)29/h1-12,27H,(H,28,29)/b10-3+.
What are the key properties of (E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 468.89 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2-chloro-4-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).