butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate

C20H22Cl2N2O4 — CID 23303124

IUPACbutyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
SMILESCCCCOC(=O)N(CC)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N2O4/c1-3-5-10-27-20(26)24(4-2)17-13(8-9-15(21)16(17)22)18(25)14-11-23-28-19(14)12-6-7-12/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyGVHIREICGKQCBH-UHFFFAOYSA-N
MW425.31 g/mol
LogP5.85
Rot. Bonds8

About butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate

butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate (PubChem CID 23303124) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate.

Molecular Properties

Compound Namebutyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
PubChem CID23303124
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Namebutyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
SMILESCCCCOC(=O)N(CC)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N2O4/c1-3-5-10-27-20(26)24(4-2)17-13(8-9-15(21)16(17)22)18(25)14-11-23-28-19(14)12-6-7-12/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyGVHIREICGKQCBH-UHFFFAOYSA-N
XLogP5.85
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate?
The IUPAC name of butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate (CID 23303124) is butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate.
What is the SMILES notation for butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate?
The canonical SMILES for butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate is CCCCOC(=O)N(CC)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl.
What is the InChIKey of butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate?
The InChIKey is GVHIREICGKQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-3-5-10-27-20(26)24(4-2)17-13(8-9-15(21)16(17)22)18(25)14-11-23-28-19(14)12-6-7-12/h8-9,11-12H,3-7,10H2,1-2H3.
What are the key properties of butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate?
butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate has a molecular weight of 425.31 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate is sourced from PubChem (CID 23303124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).