(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid

C15H12Br2O3S — CID 107739217

IUPAC(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)c(OCCc2ccsc2)c(Br)c1
InChIInChI=1S/C15H12Br2O3S/c16-12-7-11(1-2-14(18)19)8-13(17)15(12)20-5-3-10-4-6-21-9-10/h1-2,4,6-9H,3,5H2,(H,18,19)/b2-1+
InChIKeyPPCPKOAILXRLQW-OWOJBTEDSA-N
MW432.13 g/mol
LogP4.99
Rot. Bonds6

About (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid

(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 107739217) has the molecular formula C15H12Br2O3S and a molecular weight of 432.13 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID107739217
Molecular FormulaC15H12Br2O3S
Molecular Weight432.13 g/mol
Exact Mass429.89
IUPAC Name(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)c(OCCc2ccsc2)c(Br)c1
InChIInChI=1S/C15H12Br2O3S/c16-12-7-11(1-2-14(18)19)8-13(17)15(12)20-5-3-10-4-6-21-9-10/h1-2,4,6-9H,3,5H2,(H,18,19)/b2-1+
InChIKeyPPCPKOAILXRLQW-OWOJBTEDSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.13
LogP ≤ 54.99
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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Related Compounds

(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 55145814
2-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]ethanamine
CID 107739555
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
3-[5-(2-thiophen-3-ylethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800765
N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine
CID 107742111
3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 77016425
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 107739237
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 107739226
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid (CID 107739217) is (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)c(OCCc2ccsc2)c(Br)c1.
What is the InChIKey of (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is PPCPKOAILXRLQW-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H12Br2O3S/c16-12-7-11(1-2-14(18)19)8-13(17)15(12)20-5-3-10-4-6-21-9-10/h1-2,4,6-9H,3,5H2,(H,18,19)/b2-1+.
What are the key properties of (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 432.13 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107739217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).