7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

C22H19N3O6 — CID 24801815

IUPAC7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCOc1cc(Nc2nc3cccc(-c4cccc([N+](=O)[O-])c4)c3o2)cc(OC)c1OC
InChIInChI=1S/C22H19N3O6/c1-28-18-11-14(12-19(29-2)21(18)30-3)23-22-24-17-9-5-8-16(20(17)31-22)13-6-4-7-15(10-13)25(26)27/h4-12H,1-3H3,(H,23,24)
InChIKeySPCOPMGBQSRBOB-UHFFFAOYSA-N
MW421.41 g/mol
LogP5.17
Rot. Bonds7

About 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine (PubChem CID 24801815) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
PubChem CID24801815
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCOc1cc(Nc2nc3cccc(-c4cccc([N+](=O)[O-])c4)c3o2)cc(OC)c1OC
InChIInChI=1S/C22H19N3O6/c1-28-18-11-14(12-19(29-2)21(18)30-3)23-22-24-17-9-5-8-16(20(17)31-22)13-6-4-7-15(10-13)25(26)27/h4-12H,1-3H3,(H,23,24)
InChIKeySPCOPMGBQSRBOB-UHFFFAOYSA-N
XLogP5.17
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]benzamide
CID 24801814
7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
CID 24800947
7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
CID 24800772
4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]benzamide
CID 24800777
7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
CID 24801650
3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 3333042
4-[2-(3-methoxy-4-methylanilino)-1,3-benzoxazol-7-yl]-N-methylbenzenesulfonamide
CID 59144224
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 169224083
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315

Frequently Asked Questions

What is the IUPAC name of 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine (CID 24801815) is 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine is COc1cc(Nc2nc3cccc(-c4cccc([N+](=O)[O-])c4)c3o2)cc(OC)c1OC.
What is the InChIKey of 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The InChIKey is SPCOPMGBQSRBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-28-18-11-14(12-19(29-2)21(18)30-3)23-22-24-17-9-5-8-16(20(17)31-22)13-6-4-7-15(10-13)25(26)27/h4-12H,1-3H3,(H,23,24).
What are the key properties of 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine has a molecular weight of 421.41 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24801815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).