3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C15H16Cl2N2O3 — CID 2962204

IUPAC3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCC1CCCO1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C15H16Cl2N2O3/c16-11-4-3-9(6-12(11)17)13-7-14(22-19-13)15(20)18-8-10-2-1-5-21-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,18,20)
InChIKeyHKPHZUHHXSNXKN-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.78
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962204) has the molecular formula C15H16Cl2N2O3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962204
Molecular FormulaC15H16Cl2N2O3
Molecular Weight343.21 g/mol
Exact Mass342.05
IUPAC Name3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCC1CCCO1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C15H16Cl2N2O3/c16-11-4-3-9(6-12(11)17)13-7-14(22-19-13)15(20)18-8-10-2-1-5-21-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,18,20)
InChIKeyHKPHZUHHXSNXKN-UHFFFAOYSA-N
XLogP2.78
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962204) is 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCC1CCCO1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is HKPHZUHHXSNXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3/c16-11-4-3-9(6-12(11)17)13-7-14(22-19-13)15(20)18-8-10-2-1-5-21-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,18,20).
What are the key properties of 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 343.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).