N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide

C24H14F7N3O5 — CID 170794775

IUPACN-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1-c1nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2o1
InChIInChI=1S/C24H14F7N3O5/c1-38-18-8-6-14(32-20(35)12-3-2-4-15(9-12)34(36)37)11-16(18)21-33-17-7-5-13(10-19(17)39-21)22(25,23(26,27)28)24(29,30)31/h2-11H,1H3,(H,32,35)
InChIKeyVZRKKEVQNMRDHZ-UHFFFAOYSA-N
MW557.38 g/mol
LogP6.95
Rot. Bonds6

About N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide

N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide (PubChem CID 170794775) has the molecular formula C24H14F7N3O5 and a molecular weight of 557.38 g/mol. Its IUPAC name is N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide
PubChem CID170794775
Molecular FormulaC24H14F7N3O5
Molecular Weight557.38 g/mol
Exact Mass557.08
IUPAC NameN-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1-c1nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2o1
InChIInChI=1S/C24H14F7N3O5/c1-38-18-8-6-14(32-20(35)12-3-2-4-15(9-12)34(36)37)11-16(18)21-33-17-7-5-13(10-19(17)39-21)22(25,23(26,27)28)24(29,30)31/h2-11H,1H3,(H,32,35)
InChIKeyVZRKKEVQNMRDHZ-UHFFFAOYSA-N
XLogP6.95
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.38
LogP ≤ 56.95
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'}

Analyze N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide
CID 87233835
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1215762
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
CID 91684001
N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1341626
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
3-methoxy-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 9325948

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide (CID 170794775) is N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide is COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1-c1nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2o1.
What is the InChIKey of N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide?
The InChIKey is VZRKKEVQNMRDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F7N3O5/c1-38-18-8-6-14(32-20(35)12-3-2-4-15(9-12)34(36)37)11-16(18)21-33-17-7-5-13(10-19(17)39-21)22(25,23(26,27)28)24(29,30)31/h2-11H,1H3,(H,32,35).
What are the key properties of N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide?
N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide has a molecular weight of 557.38 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-4-methoxyphenyl]-3-nitrobenzamide is sourced from PubChem (CID 170794775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).