N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide

C21H13Cl2N3O4 — CID 3885704

IUPACN-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
SMILESCc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H13Cl2N3O4/c1-11-5-6-13(21-25-18-10-14(22)9-16(23)19(18)30-21)8-17(11)24-20(27)12-3-2-4-15(7-12)26(28)29/h2-10H,1H3,(H,24,27)
InChIKeyFDLBEEAMQDLBIV-UHFFFAOYSA-N
MW442.26 g/mol
LogP6.27
Rot. Bonds4

About N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide

N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide (PubChem CID 3885704) has the molecular formula C21H13Cl2N3O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
PubChem CID3885704
Molecular FormulaC21H13Cl2N3O4
Molecular Weight442.26 g/mol
Exact Mass441.03
IUPAC NameN-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
SMILESCc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H13Cl2N3O4/c1-11-5-6-13(21-25-18-10-14(22)9-16(23)19(18)30-21)8-17(11)24-20(27)12-3-2-4-15(7-12)26(28)29/h2-10H,1H3,(H,24,27)
InChIKeyFDLBEEAMQDLBIV-UHFFFAOYSA-N
XLogP6.27
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.26
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 1317928
N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-phenylacetamide
CID 2273317
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3106201
N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315208
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 6152527
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide
CID 3799118
4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 23931543
N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3928148
2-(3,4-dichlorophenyl)-N-(2-methyl-5-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 84552907
3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 1334018
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 3669235

Frequently Asked Questions

What is the IUPAC name of N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide (CID 3885704) is N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide is Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide?
The InChIKey is FDLBEEAMQDLBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4/c1-11-5-6-13(21-25-18-10-14(22)9-16(23)19(18)30-21)8-17(11)24-20(27)12-3-2-4-15(7-12)26(28)29/h2-10H,1H3,(H,24,27).
What are the key properties of N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide?
N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide has a molecular weight of 442.26 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 3885704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).