(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid

C20H14ClFO3S — CID 20988780

IUPAC(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)ccc1OCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H14ClFO3S/c21-15-5-8-18(25-12-13-3-6-16(22)7-4-13)14(10-15)11-17(20(23)24)19-2-1-9-26-19/h1-11H,12H2,(H,23,24)/b17-11-
InChIKeyKLRNOYACTFYOLC-BOPFTXTBSA-N
MW388.85 g/mol
LogP5.74
Rot. Bonds6

About (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid

(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20988780) has the molecular formula C20H14ClFO3S and a molecular weight of 388.85 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20988780
Molecular FormulaC20H14ClFO3S
Molecular Weight388.85 g/mol
Exact Mass388.03
IUPAC Name(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)ccc1OCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H14ClFO3S/c21-15-5-8-18(25-12-13-3-6-16(22)7-4-13)14(10-15)11-17(20(23)24)19-2-1-9-26-19/h1-11H,12H2,(H,23,24)/b17-11-
InChIKeyKLRNOYACTFYOLC-BOPFTXTBSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 20988780) is (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1cc(Cl)ccc1OCc1ccc(F)cc1)c1cccs1.
What is the InChIKey of (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is KLRNOYACTFYOLC-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H14ClFO3S/c21-15-5-8-18(25-12-13-3-6-16(22)7-4-13)14(10-15)11-17(20(23)24)19-2-1-9-26-19/h1-11H,12H2,(H,23,24)/b17-11-.
What are the key properties of (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 388.85 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20988780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).