(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride

C12H9ClO2 — CID 118892491

IUPAC(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride
SMILESC#CCOc1cccc(/C=C/C(=O)Cl)c1
InChIInChI=1S/C12H9ClO2/c1-2-8-15-11-5-3-4-10(9-11)6-7-12(13)14/h1,3-7,9H,8H2/b7-6+
InChIKeyQGLRPARGRJYODE-VOTSOKGWSA-N
MW220.66 g/mol
LogP2.48
Rot. Bonds4

About (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride

(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride (PubChem CID 118892491) has the molecular formula C12H9ClO2 and a molecular weight of 220.66 g/mol. Its IUPAC name is (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride
PubChem CID118892491
Molecular FormulaC12H9ClO2
Molecular Weight220.66 g/mol
Exact Mass220.03
IUPAC Name(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride
SMILESC#CCOc1cccc(/C=C/C(=O)Cl)c1
InChIInChI=1S/C12H9ClO2/c1-2-8-15-11-5-3-4-10(9-11)6-7-12(13)14/h1,3-7,9H,8H2/b7-6+
InChIKeyQGLRPARGRJYODE-VOTSOKGWSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685524
(E)-1-(2-hydroxy-4-prop-2-ynoxyphenyl)-3-phenylprop-2-en-1-one
CID 118737996
3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one
CID 88663337
4-methyl-3-[(E)-2-(3-prop-2-ynoxyphenyl)ethenyl]-1H-pyridazin-6-one
CID 88663927
(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 2204747
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
CID 29018429
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide
CID 72689268
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
(2S)-2-hydroxy-2-phenyl-N-[(Z)-(3-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 126349644
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride (CID 118892491) is (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride is C#CCOc1cccc(/C=C/C(=O)Cl)c1.
What is the InChIKey of (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride?
The InChIKey is QGLRPARGRJYODE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H9ClO2/c1-2-8-15-11-5-3-4-10(9-11)6-7-12(13)14/h1,3-7,9H,8H2/b7-6+.
What are the key properties of (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride?
(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride has a molecular weight of 220.66 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 118892491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).