3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea

C34H44ClFN2O2 — CID 19960435

IUPAC3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea
SMILESCN(CC(C)(C)c1ccccc1F)C(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H44ClFN2O2/c1-32(2,3)26-18-22(19-27(30(26)39)33(4,5)6)14-15-23-16-17-24(35)20-29(23)37-31(40)38(9)21-34(7,8)25-12-10-11-13-28(25)36/h10-13,16-20,39H,14-15,21H2,1-9H3,(H,37,40)
InChIKeyZDUBHCJUFSLGSY-UHFFFAOYSA-N
MW567.19 g/mol
LogP9.01
Rot. Bonds7

About 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea

3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea (PubChem CID 19960435) has the molecular formula C34H44ClFN2O2 and a molecular weight of 567.19 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea
PubChem CID19960435
Molecular FormulaC34H44ClFN2O2
Molecular Weight567.19 g/mol
Exact Mass566.31
IUPAC Name3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea
SMILESCN(CC(C)(C)c1ccccc1F)C(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H44ClFN2O2/c1-32(2,3)26-18-22(19-27(30(26)39)33(4,5)6)14-15-23-16-17-24(35)20-29(23)37-31(40)38(9)21-34(7,8)25-12-10-11-13-28(25)36/h10-13,16-20,39H,14-15,21H2,1-9H3,(H,37,40)
InChIKeyZDUBHCJUFSLGSY-UHFFFAOYSA-N
XLogP9.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.19
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea with MolForge

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Related Compounds

1-(4-Fluorobenzyl)-1-(2-hydroxy-3,5-dimethylbenzyl)-3-phenylurea
CID 46229380
N-[2-(3,5-di-tert-butyl-4-hydroxyphenethyl)-4,6-difluorophenyl]-N'-(1-benzyl-4-piperidyl)urea
CID 9916220
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea
CID 19960433
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea
CID 19960434
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea
CID 19960445
1-Cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea
CID 19960456
1-(1-Benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea
CID 19960463
1-(1-Benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea
CID 19960465
3-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea
CID 19960473
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]urea
CID 19960481
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 19960487
3-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea
CID 19960494

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea?
The IUPAC name of 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea (CID 19960435) is 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea.
What is the SMILES notation for 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea?
The canonical SMILES for 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea is CN(CC(C)(C)c1ccccc1F)C(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea?
The InChIKey is ZDUBHCJUFSLGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClFN2O2/c1-32(2,3)26-18-22(19-27(30(26)39)33(4,5)6)14-15-23-16-17-24(35)20-29(23)37-31(40)38(9)21-34(7,8)25-12-10-11-13-28(25)36/h10-13,16-20,39H,14-15,21H2,1-9H3,(H,37,40).
What are the key properties of 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea?
3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea has a molecular weight of 567.19 g/mol, XLogP of 9.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 19960435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).