butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate

C20H22Cl2O4 — CID 141491395

IUPACbutyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
SMILESCCCCOC(=O)C1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2
InChIInChI=1S/C20H22Cl2O4/c1-2-3-11-25-19(24)17-16(14-8-7-13(21)12-15(14)22)18(23)26-20(17)9-5-4-6-10-20/h7-8,12H,2-6,9-11H2,1H3
InChIKeyITEVEXGKCMWKSA-UHFFFAOYSA-N
MW397.30 g/mol
LogP5.35
Rot. Bonds5

About butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate

butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate (PubChem CID 141491395) has the molecular formula C20H22Cl2O4 and a molecular weight of 397.30 g/mol. Its IUPAC name is butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
PubChem CID141491395
Molecular FormulaC20H22Cl2O4
Molecular Weight397.30 g/mol
Exact Mass396.09
IUPAC Namebutyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
SMILESCCCCOC(=O)C1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2
InChIInChI=1S/C20H22Cl2O4/c1-2-3-11-25-19(24)17-16(14-8-7-13(21)12-15(14)22)18(23)26-20(17)9-5-4-6-10-20/h7-8,12H,2-6,9-11H2,1H3
InChIKeyITEVEXGKCMWKSA-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate with MolForge

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Related Compounds

[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
hexadecyl 2,5-dichlorobenzoate
CID 100931505
3-(2,4-dichlorophenyl)-4-hydroxy-1,8,12-trioxaspiro[4.9]tetradec-3-en-2-one
CID 143282222
hexyl 2-amino-5-chlorobenzoate
CID 63447328
butyl 3-chloro-4-fluorobenzoate
CID 79020284
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735122
propyl 2,5-dichlorobenzoate
CID 43389536
pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102980
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720374

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate?
The IUPAC name of butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate (CID 141491395) is butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate.
What is the SMILES notation for butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate?
The canonical SMILES for butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate is CCCCOC(=O)C1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2.
What is the InChIKey of butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate?
The InChIKey is ITEVEXGKCMWKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O4/c1-2-3-11-25-19(24)17-16(14-8-7-13(21)12-15(14)22)18(23)26-20(17)9-5-4-6-10-20/h7-8,12H,2-6,9-11H2,1H3.
What are the key properties of butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate?
butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate has a molecular weight of 397.30 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate is sourced from PubChem (CID 141491395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).