(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one

C13H12O2 — CID 15419007

IUPAC(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
SMILESC#CCOc1ccccc1/C=C/C(C)=O
InChIInChI=1S/C13H12O2/c1-3-10-15-13-7-5-4-6-12(13)9-8-11(2)14/h1,4-9H,10H2,2H3/b9-8+
InChIKeyHARGQBQBFCVRSH-CMDGGOBGSA-N
MW200.24 g/mol
LogP2.30
Rot. Bonds4

About (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one

(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one (PubChem CID 15419007) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
PubChem CID15419007
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
SMILESC#CCOc1ccccc1/C=C/C(C)=O
InChIInChI=1S/C13H12O2/c1-3-10-15-13-7-5-4-6-12(13)9-8-11(2)14/h1,4-9H,10H2,2H3/b9-8+
InChIKeyHARGQBQBFCVRSH-CMDGGOBGSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 82184699
tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate
CID 9074646
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde
CID 145109455
(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 43366626
(2-prop-2-ynoxyphenyl)methylideneoxidanium
CID 134841021
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
CID 101375200
3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717
2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
CID 7911686

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one (CID 15419007) is (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one is C#CCOc1ccccc1/C=C/C(C)=O.
What is the InChIKey of (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one?
The InChIKey is HARGQBQBFCVRSH-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H12O2/c1-3-10-15-13-7-5-4-6-12(13)9-8-11(2)14/h1,4-9H,10H2,2H3/b9-8+.
What are the key properties of (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one?
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one has a molecular weight of 200.24 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 15419007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).