(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid

C13H11ClO3 — CID 114321169

IUPAC(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
SMILESC#CCCOc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C13H11ClO3/c1-2-3-9-17-12-6-4-5-11(14)10(12)7-8-13(15)16/h1,4-8H,3,9H2,(H,15,16)/b8-7+
InChIKeyKDIMEJHMVIQPKW-BQYQJAHWSA-N
MW250.68 g/mol
LogP2.84
Rot. Bonds5

About (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid

(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid (PubChem CID 114321169) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
PubChem CID114321169
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
SMILESC#CCCOc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C13H11ClO3/c1-2-3-9-17-12-6-4-5-11(14)10(12)7-8-13(15)16/h1,4-8H,3,9H2,(H,15,16)/b8-7+
InChIKeyKDIMEJHMVIQPKW-BQYQJAHWSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321133
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 114321206
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003847
(E)-3-[2-chloro-6-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid (CID 114321169) is (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid is C#CCCOc1cccc(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid?
The InChIKey is KDIMEJHMVIQPKW-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11ClO3/c1-2-3-9-17-12-6-4-5-11(14)10(12)7-8-13(15)16/h1,4-8H,3,9H2,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid?
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid has a molecular weight of 250.68 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 114321169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).