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

C31H39FN2O2 — CID 19960527

IUPAC3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(F)cc1)C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H39FN2O2/c1-30(2,3)25-18-22(19-26(28(25)35)31(4,5)6)12-15-23-10-8-9-11-27(23)33-29(36)34(7)20-21-13-16-24(32)17-14-21/h8-11,13-14,16-19,35H,12,15,20H2,1-7H3,(H,33,36)
InChIKeyWXPXANMKBXXVMR-UHFFFAOYSA-N
MW490.66 g/mol
LogP7.58
Rot. Bonds6

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

3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea (PubChem CID 19960527) has the molecular formula C31H39FN2O2 and a molecular weight of 490.66 g/mol. Its IUPAC name is 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
PubChem CID19960527
Molecular FormulaC31H39FN2O2
Molecular Weight490.66 g/mol
Exact Mass490.30
IUPAC Name3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(F)cc1)C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H39FN2O2/c1-30(2,3)25-18-22(19-26(28(25)35)31(4,5)6)12-15-23-10-8-9-11-27(23)33-29(36)34(7)20-21-13-16-24(32)17-14-21/h8-11,13-14,16-19,35H,12,15,20H2,1-7H3,(H,33,36)
InChIKeyWXPXANMKBXXVMR-UHFFFAOYSA-N
XLogP7.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea (CID 19960527) is 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea is CN(Cc1ccc(F)cc1)C(=O)Nc1ccccc1CCc1cc(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]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
The InChIKey is WXPXANMKBXXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O2/c1-30(2,3)25-18-22(19-26(28(25)35)31(4,5)6)12-15-23-10-8-9-11-27(23)33-29(36)34(7)20-21-13-16-24(32)17-14-21/h8-11,13-14,16-19,35H,12,15,20H2,1-7H3,(H,33,36).
What are the key properties of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea?
3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea has a molecular weight of 490.66 g/mol, XLogP of 7.58, 6 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]phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 19960527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).