N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide

C21H12Cl2N2O4 — CID 1295986

IUPACN-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H12Cl2N2O4/c22-14-4-1-12(7-15(14)23)21-25-16-9-13(3-6-17(16)29-21)24-20(26)11-2-5-18-19(8-11)28-10-27-18/h1-9H,10H2,(H,24,26)
InChIKeyZJAODYSWKNSLOK-UHFFFAOYSA-N
MW427.24 g/mol
LogP5.78
Rot. Bonds3

About N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1295986) has the molecular formula C21H12Cl2N2O4 and a molecular weight of 427.24 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID1295986
Molecular FormulaC21H12Cl2N2O4
Molecular Weight427.24 g/mol
Exact Mass426.02
IUPAC NameN-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H12Cl2N2O4/c22-14-4-1-12(7-15(14)23)21-25-16-9-13(3-6-17(16)29-21)24-20(26)11-2-5-18-19(8-11)28-10-27-18/h1-9H,10H2,(H,24,26)
InChIKeyZJAODYSWKNSLOK-UHFFFAOYSA-N
XLogP5.78
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3460045
3,4-dichloro-N-[4-[5-[(3,4-dichlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
CID 53356242
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-fluorobenzamide
CID 1338265
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 4995674
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 15994544
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 23959755
3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1338100
2,5-dichloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095805
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090032
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-fluorobenzamide
CID 2275789
N-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2275912
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115186

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 1295986) is N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZJAODYSWKNSLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O4/c22-14-4-1-12(7-15(14)23)21-25-16-9-13(3-6-17(16)29-21)24-20(26)11-2-5-18-19(8-11)28-10-27-18/h1-9H,10H2,(H,24,26).
What are the key properties of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 427.24 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1295986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).