(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

C15H13BrO4S — CID 43471807

IUPAC(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1OCc1ccc(Br)s1
InChIInChI=1S/C15H13BrO4S/c1-19-12-4-2-3-10(5-8-14(17)18)15(12)20-9-11-6-7-13(16)21-11/h2-8H,9H2,1H3,(H,17,18)/b8-5+
InChIKeyISMKSUMXZNSQLK-VMPITWQZSA-N
MW369.24 g/mol
LogP4.20
Rot. Bonds6

About (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 43471807) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID43471807
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1OCc1ccc(Br)s1
InChIInChI=1S/C15H13BrO4S/c1-19-12-4-2-3-10(5-8-14(17)18)15(12)20-9-11-6-7-13(16)21-11/h2-8H,9H2,1H3,(H,17,18)/b8-5+
InChIKeyISMKSUMXZNSQLK-VMPITWQZSA-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

3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011370
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993958
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 43471807) is (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cccc(/C=C/C(=O)O)c1OCc1ccc(Br)s1.
What is the InChIKey of (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ISMKSUMXZNSQLK-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-19-12-4-2-3-10(5-8-14(17)18)15(12)20-9-11-6-7-13(16)21-11/h2-8H,9H2,1H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-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 (E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 43471807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).