butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate

C18H23ClO3 — CID 139658785

IUPACbutyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate
SMILESCCCCOC(=O)C1(CCC)OC1C=Cc1ccccc1Cl
InChIInChI=1S/C18H23ClO3/c1-3-5-13-21-17(20)18(12-4-2)16(22-18)11-10-14-8-6-7-9-15(14)19/h6-11,16H,3-5,12-13H2,1-2H3
InChIKeyIHXZOSKSYBQVRL-UHFFFAOYSA-N
MW322.83 g/mol
LogP4.63
Rot. Bonds8

About butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate

butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate (PubChem CID 139658785) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate
PubChem CID139658785
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Namebutyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate
SMILESCCCCOC(=O)C1(CCC)OC1C=Cc1ccccc1Cl
InChIInChI=1S/C18H23ClO3/c1-3-5-13-21-17(20)18(12-4-2)16(22-18)11-10-14-8-6-7-9-15(14)19/h6-11,16H,3-5,12-13H2,1-2H3
InChIKeyIHXZOSKSYBQVRL-UHFFFAOYSA-N
XLogP4.63
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
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ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631
butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate
CID 54257630
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645
(111C)butyl benzoate
CID 11994383
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
(E)-N-butyl-3-(2-chlorophenyl)-N-phenylprop-2-enamide
CID 17256732
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
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dipentyl fluorene-9,9-dicarboxylate
CID 126715860

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate?
The IUPAC name of butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate (CID 139658785) is butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate.
What is the SMILES notation for butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate?
The canonical SMILES for butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate is CCCCOC(=O)C1(CCC)OC1C=Cc1ccccc1Cl.
What is the InChIKey of butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate?
The InChIKey is IHXZOSKSYBQVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO3/c1-3-5-13-21-17(20)18(12-4-2)16(22-18)11-10-14-8-6-7-9-15(14)19/h6-11,16H,3-5,12-13H2,1-2H3.
What are the key properties of butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate?
butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate has a molecular weight of 322.83 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate is sourced from PubChem (CID 139658785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).