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

C25H17N3O5 — CID 1334164

IUPAC4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H17N3O5/c1-32-23-10-8-17(13-21(23)28(30)31)24(29)26-19-9-11-22-20(14-19)27-25(33-22)18-7-6-15-4-2-3-5-16(15)12-18/h2-14H,1H3,(H,26,29)
InChIKeyPNBPONOVCSQZQG-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.82
Rot. Bonds5

About 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide

4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide (PubChem CID 1334164) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
PubChem CID1334164
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H17N3O5/c1-32-23-10-8-17(13-21(23)28(30)31)24(29)26-19-9-11-22-20(14-19)27-25(33-22)18-7-6-15-4-2-3-5-16(15)12-18/h2-14H,1H3,(H,26,29)
InChIKeyPNBPONOVCSQZQG-UHFFFAOYSA-N
XLogP5.82
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 1326852
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1215762
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 55620071
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 2235080

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide (CID 1334164) is 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide?
The InChIKey is PNBPONOVCSQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O5/c1-32-23-10-8-17(13-21(23)28(30)31)24(29)26-19-9-11-22-20(14-19)27-25(33-22)18-7-6-15-4-2-3-5-16(15)12-18/h2-14H,1H3,(H,26,29).
What are the key properties of 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide?
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide has a molecular weight of 439.43 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 1334164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).