(E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid

C26H19ClO3S — CID 10182173

IUPAC(E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H19ClO3S/c27-21-10-11-24(30-17-19-5-2-1-3-6-19)23(16-21)22-13-14-31-26(22)20-8-4-7-18(15-20)9-12-25(28)29/h1-16H,17H2,(H,28,29)/b12-9+
InChIKeyOURVBRQLWSKPMJ-FMIVXFBMSA-N
MW446.96 g/mol
LogP7.41
Rot. Bonds7

About (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 10182173) has the molecular formula C26H19ClO3S and a molecular weight of 446.96 g/mol. Its IUPAC name is (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
PubChem CID10182173
Molecular FormulaC26H19ClO3S
Molecular Weight446.96 g/mol
Exact Mass446.07
IUPAC Name(E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H19ClO3S/c27-21-10-11-24(30-17-19-5-2-1-3-6-19)23(16-21)22-13-14-31-26(22)20-8-4-7-18(15-20)9-12-25(28)29/h1-16H,17H2,(H,28,29)/b12-9+
InChIKeyOURVBRQLWSKPMJ-FMIVXFBMSA-N
XLogP7.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 57.41
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-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid (CID 10182173) is (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is OURVBRQLWSKPMJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H19ClO3S/c27-21-10-11-24(30-17-19-5-2-1-3-6-19)23(16-21)22-13-14-31-26(22)20-8-4-7-18(15-20)9-12-25(28)29/h1-16H,17H2,(H,28,29)/b12-9+.
What are the key properties of (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 446.96 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10182173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).