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

C18H14Cl2N2O4 — CID 2962211

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C18H14Cl2N2O4/c19-12-3-2-11(6-13(12)20)14-7-17(26-22-14)18(23)21-8-10-1-4-15-16(5-10)25-9-24-15/h1-6,17H,7-9H2,(H,21,23)
InChIKeyBHMGRCXETBCGKO-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.53
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962211) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962211
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C18H14Cl2N2O4/c19-12-3-2-11(6-13(12)20)14-7-17(26-22-14)18(23)21-8-10-1-4-15-16(5-10)25-9-24-15/h1-6,17H,7-9H2,(H,21,23)
InChIKeyBHMGRCXETBCGKO-UHFFFAOYSA-N
XLogP3.53
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962211) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is BHMGRCXETBCGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c19-12-3-2-11(6-13(12)20)14-7-17(26-22-14)18(23)21-8-10-1-4-15-16(5-10)25-9-24-15/h1-6,17H,7-9H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 393.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).