butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate

C15H19ClO4 — CID 54257630

IUPACbutyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate
SMILESCCCCOC(=O)C1(CCOc2ccc(Cl)cc2)CO1
InChIInChI=1S/C15H19ClO4/c1-2-3-9-19-14(17)15(11-20-15)8-10-18-13-6-4-12(16)5-7-13/h4-7H,2-3,8-11H2,1H3
InChIKeyRBEXGMABFBBHGP-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.22
Rot. Bonds8

About butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate

butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate (PubChem CID 54257630) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namebutyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate
PubChem CID54257630
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Namebutyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate
SMILESCCCCOC(=O)C1(CCOc2ccc(Cl)cc2)CO1
InChIInChI=1S/C15H19ClO4/c1-2-3-9-19-14(17)15(11-20-15)8-10-18-13-6-4-12(16)5-7-13/h4-7H,2-3,8-11H2,1H3
InChIKeyRBEXGMABFBBHGP-UHFFFAOYSA-N
XLogP3.22
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate
CID 158859923
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid
CID 22367662
2-(4-butoxyphenoxy)acetamide
CID 22974475
methyl 2-butyloxirane-2-carboxylate
CID 18471262
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate
CID 88602873
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate?
The IUPAC name of butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate (CID 54257630) is butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate.
What is the SMILES notation for butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate?
The canonical SMILES for butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate is CCCCOC(=O)C1(CCOc2ccc(Cl)cc2)CO1.
What is the InChIKey of butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate?
The InChIKey is RBEXGMABFBBHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-2-3-9-19-14(17)15(11-20-15)8-10-18-13-6-4-12(16)5-7-13/h4-7H,2-3,8-11H2,1H3.
What are the key properties of butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate?
butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate is sourced from PubChem (CID 54257630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).