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

C14H10Cl2O3S — CID 43142028

IUPAC(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1OCc1ccc(Cl)s1
InChIInChI=1S/C14H10Cl2O3S/c15-10-2-4-12(9(7-10)1-6-14(17)18)19-8-11-3-5-13(16)20-11/h1-7H,8H2,(H,17,18)/b6-1+
InChIKeyBNPFHZFIJCUCCH-LZCJLJQNSA-N
MW329.20 g/mol
LogP4.73
Rot. Bonds5

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

(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 43142028) has the molecular formula C14H10Cl2O3S and a molecular weight of 329.20 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID43142028
Molecular FormulaC14H10Cl2O3S
Molecular Weight329.20 g/mol
Exact Mass327.97
IUPAC Name(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1OCc1ccc(Cl)s1
InChIInChI=1S/C14H10Cl2O3S/c15-10-2-4-12(9(7-10)1-6-14(17)18)19-8-11-3-5-13(16)20-11/h1-7H,8H2,(H,17,18)/b6-1+
InChIKeyBNPFHZFIJCUCCH-LZCJLJQNSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.73
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-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
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3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
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(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
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(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881579
4-chloro-2-[(5-chlorothiophen-2-yl)methoxy]benzoic acid
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(E)-3-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
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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-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid (CID 43142028) is (E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Cl)ccc1OCc1ccc(Cl)s1.
What is the InChIKey of (E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is BNPFHZFIJCUCCH-LZCJLJQNSA-N. The full InChI is InChI=1S/C14H10Cl2O3S/c15-10-2-4-12(9(7-10)1-6-14(17)18)19-8-11-3-5-13(16)20-11/h1-7H,8H2,(H,17,18)/b6-1+.
What are the key properties of (E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 329.20 g/mol, XLogP of 4.73, 5 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-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43142028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).