3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol

C24H31ClN2O3 — CID 44518406

IUPAC3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol
SMILESCCCCCCCCCCCc1c(O)c(O)cc2c1OC(c1ccc(Cl)cc1)=NN2
InChIInChI=1S/C24H31ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-19-22(29)21(28)16-20-23(19)30-24(27-26-20)17-12-14-18(25)15-13-17/h12-16,26,28-29H,2-11H2,1H3
InChIKeyGMAAEFKIMPYSAT-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.99
Rot. Bonds11

About 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol

3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol (PubChem CID 44518406) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol
PubChem CID44518406
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol
SMILESCCCCCCCCCCCc1c(O)c(O)cc2c1OC(c1ccc(Cl)cc1)=NN2
InChIInChI=1S/C24H31ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-19-22(29)21(28)16-20-23(19)30-24(27-26-20)17-12-14-18(25)15-13-17/h12-16,26,28-29H,2-11H2,1H3
InChIKeyGMAAEFKIMPYSAT-UHFFFAOYSA-N
XLogP6.99
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol?
The IUPAC name of 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol (CID 44518406) is 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol.
What is the SMILES notation for 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol?
The canonical SMILES for 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol is CCCCCCCCCCCc1c(O)c(O)cc2c1OC(c1ccc(Cl)cc1)=NN2.
What is the InChIKey of 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol?
The InChIKey is GMAAEFKIMPYSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-19-22(29)21(28)16-20-23(19)30-24(27-26-20)17-12-14-18(25)15-13-17/h12-16,26,28-29H,2-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol?
3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol has a molecular weight of 430.98 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol is sourced from PubChem (CID 44518406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).