3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid

C15H13BrO4S — CID 76918719

IUPAC3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCc1cc(Br)cs1
InChIInChI=1S/C15H13BrO4S/c1-19-13-4-2-10(3-5-15(17)18)6-14(13)20-8-12-7-11(16)9-21-12/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyDYFFOCQPTHPZBF-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.20
Rot. Bonds6

About 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid

3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 76918719) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID76918719
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCc1cc(Br)cs1
InChIInChI=1S/C15H13BrO4S/c1-19-13-4-2-10(3-5-15(17)18)6-14(13)20-8-12-7-11(16)9-21-12/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyDYFFOCQPTHPZBF-UHFFFAOYSA-N
XLogP4.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43646383
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 55145814

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid (CID 76918719) is 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1OCc1cc(Br)cs1.
What is the InChIKey of 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is DYFFOCQPTHPZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-19-13-4-2-10(3-5-15(17)18)6-14(13)20-8-12-7-11(16)9-21-12/h2-7,9H,8H2,1H3,(H,17,18).
What are the key properties of 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid?
3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 369.24 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76918719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).