2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide

C24H14ClN3O4 — CID 2173634

IUPAC2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C24H14ClN3O4/c25-20-9-8-18(28(30)31)13-19(20)23(29)26-17-7-10-22-21(12-17)27-24(32-22)16-6-5-14-3-1-2-4-15(14)11-16/h1-13H,(H,26,29)
InChIKeyJGUIAJBUDQAZSF-UHFFFAOYSA-N
MW443.85 g/mol
LogP6.46
Rot. Bonds4

About 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide

2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide (PubChem CID 2173634) has the molecular formula C24H14ClN3O4 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
PubChem CID2173634
Molecular FormulaC24H14ClN3O4
Molecular Weight443.85 g/mol
Exact Mass443.07
IUPAC Name2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C24H14ClN3O4/c25-20-9-8-18(28(30)31)13-19(20)23(29)26-17-7-10-22-21(12-17)27-24(32-22)16-6-5-14-3-1-2-4-15(14)11-16/h1-13H,(H,26,29)
InChIKeyJGUIAJBUDQAZSF-UHFFFAOYSA-N
XLogP6.46
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 56.46
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

2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370148
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
CID 39380150
2-chloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23819434
2,5-dichloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095805
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
2,5-dichloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095801
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-fluorobenzamide
CID 2275789
5-bromo-2-chloro-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 1108422
2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 1114790

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide (CID 2173634) is 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide is O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide?
The InChIKey is JGUIAJBUDQAZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClN3O4/c25-20-9-8-18(28(30)31)13-19(20)23(29)26-17-7-10-22-21(12-17)27-24(32-22)16-6-5-14-3-1-2-4-15(14)11-16/h1-13H,(H,26,29).
What are the key properties of 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide?
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide has a molecular weight of 443.85 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide is sourced from PubChem (CID 2173634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).