N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide

C20H11Cl2N3O4 — CID 3669235

IUPACN-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11Cl2N3O4/c21-13-4-8-18-17(10-13)24-20(29-18)12-3-7-15(22)16(9-12)23-19(26)11-1-5-14(6-2-11)25(27)28/h1-10H,(H,23,26)
InChIKeyYDIDHSBWVNSKJI-UHFFFAOYSA-N
MW428.23 g/mol
LogP5.96
Rot. Bonds4

About N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide

N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide (PubChem CID 3669235) has the molecular formula C20H11Cl2N3O4 and a molecular weight of 428.23 g/mol. Its IUPAC name is N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
PubChem CID3669235
Molecular FormulaC20H11Cl2N3O4
Molecular Weight428.23 g/mol
Exact Mass427.01
IUPAC NameN-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11Cl2N3O4/c21-13-4-8-18-17(10-13)24-20(29-18)12-3-7-15(22)16(9-12)23-19(26)11-1-5-14(6-2-11)25(27)28/h1-10H,(H,23,26)
InChIKeyYDIDHSBWVNSKJI-UHFFFAOYSA-N
XLogP5.96
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.23
LogP ≤ 55.96
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

3,4-dichloro-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110487
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 3343969
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116757
4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 2286305
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 21212625
4-chloro-N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4285115
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 3400844
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23994777
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
N-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 1317928
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 17110524

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide (CID 3669235) is N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide is O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?
The InChIKey is YDIDHSBWVNSKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O4/c21-13-4-8-18-17(10-13)24-20(29-18)12-3-7-15(22)16(9-12)23-19(26)11-1-5-14(6-2-11)25(27)28/h1-10H,(H,23,26).
What are the key properties of N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide has a molecular weight of 428.23 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 3669235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).