[1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate

C26H26ClN3O4 — CID 174663754

IUPAC[1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3nc(Cl)c([N+](=O)[O-])cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H26ClN3O4/c1-25(2,3)29-24(31)34-26(14-7-15-26)19-12-10-18(11-13-19)22-20(17-8-5-4-6-9-17)16-21(30(32)33)23(27)28-22/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,29,31)
InChIKeyBLTINUYQISAVCQ-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.88
Rot. Bonds5

About [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate

[1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 174663754) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate
PubChem CID174663754
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name[1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3nc(Cl)c([N+](=O)[O-])cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H26ClN3O4/c1-25(2,3)29-24(31)34-26(14-7-15-26)19-12-10-18(11-13-19)22-20(17-8-5-4-6-9-17)16-21(30(32)33)23(27)28-22/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,29,31)
InChIKeyBLTINUYQISAVCQ-UHFFFAOYSA-N
XLogP6.88
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate (CID 174663754) is [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2ccc(-c3nc(Cl)c([N+](=O)[O-])cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is BLTINUYQISAVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-25(2,3)29-24(31)34-26(14-7-15-26)19-12-10-18(11-13-19)22-20(17-8-5-4-6-9-17)16-21(30(32)33)23(27)28-22/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,29,31).
What are the key properties of [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate?
[1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 479.96 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6-chloro-5-nitro-3-phenyl-2-pyridinyl)phenyl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 174663754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).