1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine

C25H18N2O3 — CID 70689135

IUPAC1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc(C2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C25H18N2O3/c1-16-6-8-18(9-7-16)24-23-21-5-3-2-4-17(21)12-15-22(23)30-25(26-24)19-10-13-20(14-11-19)27(28)29/h2-15,24H,1H3
InChIKeyKWIHUUGHUSDJDG-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.99
Rot. Bonds3

About 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine

1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine (PubChem CID 70689135) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine
PubChem CID70689135
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc(C2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C25H18N2O3/c1-16-6-8-18(9-7-16)24-23-21-5-3-2-4-17(21)12-15-22(23)30-25(26-24)19-10-13-20(14-11-19)27(28)29/h2-15,24H,1H3
InChIKeyKWIHUUGHUSDJDG-UHFFFAOYSA-N
XLogP5.99
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 10505927
2-(2-Nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 12406425
(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene
CID 70686230
1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
CID 70689132
1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine
CID 70689134
3-(4-methylphenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
CID 70693336
3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
CID 70697449
12-(4-Nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
CID 71540928
3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol
CID 171349862
2-Methoxy-6-(4-nitro-phenyl)-naphthalene
CID 624303
14-(4-Nitrophenyl)-14H-dibenzo[a,j]xanthene
CID 11784432
2-Butoxy-6-(4-nitro-phenyl)-naphthalene
CID 622235

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine (CID 70689135) is 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine is Cc1ccc(C2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine?
The InChIKey is KWIHUUGHUSDJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c1-16-6-8-18(9-7-16)24-23-21-5-3-2-4-17(21)12-15-22(23)30-25(26-24)19-10-13-20(14-11-19)27(28)29/h2-15,24H,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine?
1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine has a molecular weight of 394.43 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70689135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).