(1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine

C25H20N2O3 — CID 11361455

IUPAC(1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc([C@@H]2N[C@@H](c3ccc([N+](=O)[O-])cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C25H20N2O3/c1-16-6-8-19(9-7-16)25-26-24(18-10-13-20(14-11-18)27(28)29)23-21-5-3-2-4-17(21)12-15-22(23)30-25/h2-15,24-26H,1H3/t24-,25+/m0/s1
InChIKeyVZPNMTPIWCOAAO-LOSJGSFVSA-N
MW396.45 g/mol
LogP5.83
Rot. Bonds3

About (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine

(1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine (PubChem CID 11361455) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name(1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
PubChem CID11361455
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc([C@@H]2N[C@@H](c3ccc([N+](=O)[O-])cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C25H20N2O3/c1-16-6-8-19(9-7-16)25-26-24(18-10-13-20(14-11-18)27(28)29)23-21-5-3-2-4-17(21)12-15-22(23)30-25/h2-15,24-26H,1H3/t24-,25+/m0/s1
InChIKeyVZPNMTPIWCOAAO-LOSJGSFVSA-N
XLogP5.83
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine (CID 11361455) is (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine is Cc1ccc([C@@H]2N[C@@H](c3ccc([N+](=O)[O-])cc3)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The InChIKey is VZPNMTPIWCOAAO-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-16-6-8-19(9-7-16)25-26-24(18-10-13-20(14-11-18)27(28)29)23-21-5-3-2-4-17(21)12-15-22(23)30-25/h2-15,24-26H,1H3/t24-,25+/m0/s1.
What are the key properties of (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
(1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine has a molecular weight of 396.45 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 11361455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).