3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide

C21H13Cl3N2O2 — CID 83289547

IUPAC3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide
SMILESO=C(Nc1ccc2oc(Cc3ccccc3Cl)nc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H13Cl3N2O2/c22-15-4-2-1-3-12(15)10-20-26-18-11-14(6-8-19(18)28-20)25-21(27)13-5-7-16(23)17(24)9-13/h1-9,11H,10H2,(H,25,27)
InChIKeyMHOQVAOOBWAKDQ-UHFFFAOYSA-N
MW431.71 g/mol
LogP6.63
Rot. Bonds4

About 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide

3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide (PubChem CID 83289547) has the molecular formula C21H13Cl3N2O2 and a molecular weight of 431.71 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide
PubChem CID83289547
Molecular FormulaC21H13Cl3N2O2
Molecular Weight431.71 g/mol
Exact Mass430.00
IUPAC Name3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide
SMILESO=C(Nc1ccc2oc(Cc3ccccc3Cl)nc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H13Cl3N2O2/c22-15-4-2-1-3-12(15)10-20-26-18-11-14(6-8-19(18)28-20)25-21(27)13-5-7-16(23)17(24)9-13/h1-9,11H,10H2,(H,25,27)
InChIKeyMHOQVAOOBWAKDQ-UHFFFAOYSA-N
XLogP6.63
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 83289549
3,4-dichloro-N-[4-[5-[(3,4-dichlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
CID 53356242
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,4-dichlorobenzamide
CID 3998301
3,4-dichloro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3952497
N-(2-benzyl-1,3-benzoxazol-5-yl)-5-(2-chlorophenyl)furan-2-carboxamide
CID 17163223
3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1338100
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylacetamide
CID 3013306
3-bromo-N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-4-chlorobenzamide
CID 155511738
2-(3,4-dichlorophenyl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
CID 52717820
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 1365609
3-chloro-4-ethoxy-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54858294
3-chloro-4-methyl-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)benzamide
CID 3556146

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide (CID 83289547) is 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide is O=C(Nc1ccc2oc(Cc3ccccc3Cl)nc2c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is MHOQVAOOBWAKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2O2/c22-15-4-2-1-3-12(15)10-20-26-18-11-14(6-8-19(18)28-20)25-21(27)13-5-7-16(23)17(24)9-13/h1-9,11H,10H2,(H,25,27).
What are the key properties of 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide?
3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 431.71 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[(2-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 83289547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).