3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea

C31H46F2N2O2 — CID 19960552

IUPAC3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea
SMILESCCCCCCCN(C)C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H46F2N2O2/c1-9-10-11-12-13-16-35(8)29(37)34-27-22(19-23(32)20-26(27)33)15-14-21-17-24(30(2,3)4)28(36)25(18-21)31(5,6)7/h17-20,36H,9-16H2,1-8H3,(H,34,37)
InChIKeyVZHLIAFRROYBJO-UHFFFAOYSA-N
MW516.72 g/mol
LogP8.48
Rot. Bonds10

About 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea

3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea (PubChem CID 19960552) has the molecular formula C31H46F2N2O2 and a molecular weight of 516.72 g/mol. Its IUPAC name is 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea.

Molecular Properties

Compound Name3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea
PubChem CID19960552
Molecular FormulaC31H46F2N2O2
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea
SMILESCCCCCCCN(C)C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H46F2N2O2/c1-9-10-11-12-13-16-35(8)29(37)34-27-22(19-23(32)20-26(27)33)15-14-21-17-24(30(2,3)4)28(36)25(18-21)31(5,6)7/h17-20,36H,9-16H2,1-8H3,(H,34,37)
InChIKeyVZHLIAFRROYBJO-UHFFFAOYSA-N
XLogP8.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea?
The IUPAC name of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea (CID 19960552) is 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea.
What is the SMILES notation for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea?
The canonical SMILES for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea is CCCCCCCN(C)C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea?
The InChIKey is VZHLIAFRROYBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2N2O2/c1-9-10-11-12-13-16-35(8)29(37)34-27-22(19-23(32)20-26(27)33)15-14-21-17-24(30(2,3)4)28(36)25(18-21)31(5,6)7/h17-20,36H,9-16H2,1-8H3,(H,34,37).
What are the key properties of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea?
3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea has a molecular weight of 516.72 g/mol, XLogP of 8.48, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea is sourced from PubChem (CID 19960552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).