[2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite

C30H37Cl2NO2 — CID 140976712

IUPAC[2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite
SMILESCc1cc(C(c2cc(C)cc(C(C)(C)C)c2OCl)c2nccc(C)c2C)c(OCl)c(C(C)(C)C)c1
InChIInChI=1S/C30H37Cl2NO2/c1-17-13-21(27(34-31)23(15-17)29(5,6)7)25(26-20(4)19(3)11-12-33-26)22-14-18(2)16-24(28(22)35-32)30(8,9)10/h11-16,25H,1-10H3
InChIKeyPRLQYDGLJYOEHO-UHFFFAOYSA-N
MW514.54 g/mol
LogP9.16
Rot. Bonds5

About [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite

[2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite (PubChem CID 140976712) has the molecular formula C30H37Cl2NO2 and a molecular weight of 514.54 g/mol. Its IUPAC name is [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite.

Molecular Properties

Compound Name[2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite
PubChem CID140976712
Molecular FormulaC30H37Cl2NO2
Molecular Weight514.54 g/mol
Exact Mass513.22
IUPAC Name[2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite
SMILESCc1cc(C(c2cc(C)cc(C(C)(C)C)c2OCl)c2nccc(C)c2C)c(OCl)c(C(C)(C)C)c1
InChIInChI=1S/C30H37Cl2NO2/c1-17-13-21(27(34-31)23(15-17)29(5,6)7)25(26-20(4)19(3)11-12-33-26)22-14-18(2)16-24(28(22)35-32)30(8,9)10/h11-16,25H,1-10H3
InChIKeyPRLQYDGLJYOEHO-UHFFFAOYSA-N
XLogP9.16
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite?
The IUPAC name of [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite (CID 140976712) is [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite.
What is the SMILES notation for [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite?
The canonical SMILES for [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite is Cc1cc(C(c2cc(C)cc(C(C)(C)C)c2OCl)c2nccc(C)c2C)c(OCl)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite?
The InChIKey is PRLQYDGLJYOEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2NO2/c1-17-13-21(27(34-31)23(15-17)29(5,6)7)25(26-20(4)19(3)11-12-33-26)22-14-18(2)16-24(28(22)35-32)30(8,9)10/h11-16,25H,1-10H3.
What are the key properties of [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite?
[2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite has a molecular weight of 514.54 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite is sourced from PubChem (CID 140976712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).