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

C16H15ClO3S — CID 43324999

IUPAC(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1ccc(COc2ccc(Cl)cc2/C=C/C(=O)O)s1
InChIInChI=1S/C16H15ClO3S/c1-2-13-5-6-14(21-13)10-20-15-7-4-12(17)9-11(15)3-8-16(18)19/h3-9H,2,10H2,1H3,(H,18,19)/b8-3+
InChIKeyOBWASIVPDQOASO-FPYGCLRLSA-N
MW322.81 g/mol
LogP4.64
Rot. Bonds6

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

(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 43324999) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID43324999
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1ccc(COc2ccc(Cl)cc2/C=C/C(=O)O)s1
InChIInChI=1S/C16H15ClO3S/c1-2-13-5-6-14(21-13)10-20-15-7-4-12(17)9-11(15)3-8-16(18)19/h3-9H,2,10H2,1H3,(H,18,19)/b8-3+
InChIKeyOBWASIVPDQOASO-FPYGCLRLSA-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

(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769432
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011370
3-[5-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098685
(E)-3-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769761
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
(E)-3-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid (CID 43324999) is (E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid is CCc1ccc(COc2ccc(Cl)cc2/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is OBWASIVPDQOASO-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-2-13-5-6-14(21-13)10-20-15-7-4-12(17)9-11(15)3-8-16(18)19/h3-9H,2,10H2,1H3,(H,18,19)/b8-3+.
What are the key properties of (E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-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-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43324999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).