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

C21H17BrO3S — CID 10788691

IUPAC(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid
SMILESCc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1Br)C(=O)O
InChIInChI=1S/C21H17BrO3S/c1-14-4-2-3-5-18(14)19(21(23)24)11-16-10-17(6-7-20(16)22)25-12-15-8-9-26-13-15/h2-11,13H,12H2,1H3,(H,23,24)/b19-11+
InChIKeyIXMZMOGQGAEBPS-YBFXNURJSA-N
MW429.34 g/mol
LogP6.02
Rot. Bonds6

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

(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid (PubChem CID 10788691) has the molecular formula C21H17BrO3S and a molecular weight of 429.34 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid
PubChem CID10788691
Molecular FormulaC21H17BrO3S
Molecular Weight429.34 g/mol
Exact Mass428.01
IUPAC Name(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid
SMILESCc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1Br)C(=O)O
InChIInChI=1S/C21H17BrO3S/c1-14-4-2-3-5-18(14)19(21(23)24)11-16-10-17(6-7-20(16)22)25-12-15-8-9-26-13-15/h2-11,13H,12H2,1H3,(H,23,24)/b19-11+
InChIKeyIXMZMOGQGAEBPS-YBFXNURJSA-N
XLogP6.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 56.02
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-(2-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid (CID 10788691) is (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid is Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1Br)C(=O)O.
What is the InChIKey of (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid?
The InChIKey is IXMZMOGQGAEBPS-YBFXNURJSA-N. The full InChI is InChI=1S/C21H17BrO3S/c1-14-4-2-3-5-18(14)19(21(23)24)11-16-10-17(6-7-20(16)22)25-12-15-8-9-26-13-15/h2-11,13H,12H2,1H3,(H,23,24)/b19-11+.
What are the key properties of (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid?
(E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid has a molecular weight of 429.34 g/mol, XLogP of 6.02, 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-(2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 10788691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).