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

C14H10BrClO3S — CID 115957098

IUPAC(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Cl)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H10BrClO3S/c15-10-6-11(20-8-10)7-19-14-9(4-5-13(17)18)2-1-3-12(14)16/h1-6,8H,7H2,(H,17,18)/b5-4+
InChIKeyKRPLSTKJPYOCQF-SNAWJCMRSA-N
MW373.66 g/mol
LogP4.84
Rot. Bonds5

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

(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 115957098) has the molecular formula C14H10BrClO3S and a molecular weight of 373.66 g/mol. Its IUPAC name is (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
PubChem CID115957098
Molecular FormulaC14H10BrClO3S
Molecular Weight373.66 g/mol
Exact Mass371.92
IUPAC Name(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Cl)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H10BrClO3S/c15-10-6-11(20-8-10)7-19-14-9(4-5-13(17)18)2-1-3-12(14)16/h1-6,8H,7H2,(H,17,18)/b5-4+
InChIKeyKRPLSTKJPYOCQF-SNAWJCMRSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.66
LogP ≤ 54.84
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-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
CID 106929952
3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918916
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
CID 112610932

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid (CID 115957098) is (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(Cl)c1OCc1cc(Br)cs1.
What is the InChIKey of (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is KRPLSTKJPYOCQF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H10BrClO3S/c15-10-6-11(20-8-10)7-19-14-9(4-5-13(17)18)2-1-3-12(14)16/h1-6,8H,7H2,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 373.66 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 115957098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).