[2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone

C18H13ClO3 — CID 102279686

IUPAC[2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1ccccc1C(=O)C1(c2ccccc2Cl)CO1
InChIInChI=1S/C18H13ClO3/c1-2-11-21-16-10-6-3-7-13(16)17(20)18(12-22-18)14-8-4-5-9-15(14)19/h1,3-10H,11-12H2
InChIKeyWEHLYINNUACSKU-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.46
Rot. Bonds5

About [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone

[2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone (PubChem CID 102279686) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone
PubChem CID102279686
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name[2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1ccccc1C(=O)C1(c2ccccc2Cl)CO1
InChIInChI=1S/C18H13ClO3/c1-2-11-21-16-10-6-3-7-13(16)17(20)18(12-22-18)14-8-4-5-9-15(14)19/h1,3-10H,11-12H2
InChIKeyWEHLYINNUACSKU-UHFFFAOYSA-N
XLogP3.46
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-prop-2-ynoxyphenyl)-(2-pyridin-2-yloxiran-2-yl)methanone
CID 102279691
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
2-chloro-3-prop-2-ynoxybenzohydrazide
CID 139557947
9-methyl-9-(2-prop-2-ynoxyphenyl)fluorene
CID 170050137
(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine
CID 24695847
1-(3-prop-2-ynoxynaphthalen-2-yl)ethanone
CID 167078284
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
2,3-bis(prop-2-ynoxy)phenol
CID 139940757
N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide
CID 5042080
1-(2-but-2-ynoxyphenyl)propan-1-one
CID 62312337
1-(2-chloro-6-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 114318854

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone?
The IUPAC name of [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone (CID 102279686) is [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone.
What is the SMILES notation for [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone?
The canonical SMILES for [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone is C#CCOc1ccccc1C(=O)C1(c2ccccc2Cl)CO1.
What is the InChIKey of [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone?
The InChIKey is WEHLYINNUACSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO3/c1-2-11-21-16-10-6-3-7-13(16)17(20)18(12-22-18)14-8-4-5-9-15(14)19/h1,3-10H,11-12H2.
What are the key properties of [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone?
[2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone has a molecular weight of 312.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)oxiran-2-yl]-(2-prop-2-ynoxyphenyl)methanone is sourced from PubChem (CID 102279686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).