(2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone

C17H13NO3 — CID 102279691

IUPAC(2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone
SMILESC#CCOc1ccccc1C(=O)C1(c2ccccn2)CO1
InChIInChI=1S/C17H13NO3/c1-2-11-20-14-8-4-3-7-13(14)16(19)17(12-21-17)15-9-5-6-10-18-15/h1,3-10H,11-12H2
InChIKeyWDWNJWHNIGDXMX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.20
Rot. Bonds5

About (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone

(2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone (PubChem CID 102279691) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone.

Molecular Properties

Compound Name(2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone
PubChem CID102279691
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone
SMILESC#CCOc1ccccc1C(=O)C1(c2ccccn2)CO1
InChIInChI=1S/C17H13NO3/c1-2-11-20-14-8-4-3-7-13(14)16(19)17(12-21-17)15-9-5-6-10-18-15/h1,3-10H,11-12H2
InChIKeyWDWNJWHNIGDXMX-UHFFFAOYSA-N
XLogP2.20
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone
CID 102279686
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide
CID 5042080
(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine
CID 24695847
1-(3-prop-2-ynoxynaphthalen-2-yl)ethanone
CID 167078284
7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine
CID 139904286
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
1-prop-2-ynoxy-2-[6-(2-prop-2-ynoxyphenoxy)hexa-2,4-diynoxy]benzene
CID 11089987
N-methyl-2-prop-2-ynoxyaniline
CID 130693648
5-(2-prop-2-ynoxyphenyl)-1,2-oxazole
CID 139221429
propyl-(2-prop-2-ynoxyphenyl)carbamic acid
CID 54423782

Frequently Asked Questions

What is the IUPAC name of (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone?
The IUPAC name of (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone (CID 102279691) is (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone.
What is the SMILES notation for (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone?
The canonical SMILES for (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone is C#CCOc1ccccc1C(=O)C1(c2ccccn2)CO1.
What is the InChIKey of (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone?
The InChIKey is WDWNJWHNIGDXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-2-11-20-14-8-4-3-7-13(14)16(19)17(12-21-17)15-9-5-6-10-18-15/h1,3-10H,11-12H2.
What are the key properties of (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone?
(2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone is sourced from PubChem (CID 102279691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).