(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid

C20H15BrO3S — CID 10835638

IUPAC(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1Br)c1ccccc1
InChIInChI=1S/C20H15BrO3S/c21-19-7-6-17(24-12-14-8-9-25-13-14)10-16(19)11-18(20(22)23)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,22,23)/b18-11+
InChIKeyWWBVKXXTYSSPKP-WOJGMQOQSA-N
MW415.31 g/mol
LogP5.71
Rot. Bonds6

About (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid

(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid (PubChem CID 10835638) has the molecular formula C20H15BrO3S and a molecular weight of 415.31 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid
PubChem CID10835638
Molecular FormulaC20H15BrO3S
Molecular Weight415.31 g/mol
Exact Mass413.99
IUPAC Name(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1Br)c1ccccc1
InChIInChI=1S/C20H15BrO3S/c21-19-7-6-17(24-12-14-8-9-25-13-14)10-16(19)11-18(20(22)23)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,22,23)/b18-11+
InChIKeyWWBVKXXTYSSPKP-WOJGMQOQSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid (CID 10835638) is (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid is O=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1Br)c1ccccc1.
What is the InChIKey of (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid?
The InChIKey is WWBVKXXTYSSPKP-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H15BrO3S/c21-19-7-6-17(24-12-14-8-9-25-13-14)10-16(19)11-18(20(22)23)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,22,23)/b18-11+.
What are the key properties of (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid?
(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid has a molecular weight of 415.31 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 10835638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).