(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid

C16H15ClO3S — CID 115957197

IUPAC(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1ccc(COc2c(Cl)cccc2/C=C/C(=O)O)s1
InChIInChI=1S/C16H15ClO3S/c1-2-12-7-8-13(21-12)10-20-16-11(6-9-15(18)19)4-3-5-14(16)17/h3-9H,2,10H2,1H3,(H,18,19)/b9-6+
InChIKeyZWFSQRHBFKSNEP-RMKNXTFCSA-N
MW322.81 g/mol
LogP4.64
Rot. Bonds6

About (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 115957197) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID115957197
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1ccc(COc2c(Cl)cccc2/C=C/C(=O)O)s1
InChIInChI=1S/C16H15ClO3S/c1-2-12-7-8-13(21-12)10-20-16-11(6-9-15(18)19)4-3-5-14(16)17/h3-9H,2,10H2,1H3,(H,18,19)/b9-6+
InChIKeyZWFSQRHBFKSNEP-RMKNXTFCSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.64
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

3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 115957098
(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43324999
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]prop-2-enoic acid
CID 106929952
(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471807
(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
(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957279

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid (CID 115957197) is (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid is CCc1ccc(COc2c(Cl)cccc2/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZWFSQRHBFKSNEP-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-2-12-7-8-13(21-12)10-20-16-11(6-9-15(18)19)4-3-5-14(16)17/h3-9H,2,10H2,1H3,(H,18,19)/b9-6+.
What are the key properties of (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 322.81 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115957197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).