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

C33H43FN2O2 — CID 19960433

IUPAC1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea
SMILESCC(C)C(NC(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(F)cc1
InChIInChI=1S/C33H43FN2O2/c1-21(2)29(24-15-17-25(34)18-16-24)36-31(38)35-28-12-10-9-11-23(28)14-13-22-19-26(32(3,4)5)30(37)27(20-22)33(6,7)8/h9-12,15-21,29,37H,13-14H2,1-8H3,(H2,35,36,38)
InChIKeyZGVHCHHGRRLECG-UHFFFAOYSA-N
MW518.72 g/mol
LogP8.43
Rot. Bonds7

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

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea (PubChem CID 19960433) has the molecular formula C33H43FN2O2 and a molecular weight of 518.72 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea
PubChem CID19960433
Molecular FormulaC33H43FN2O2
Molecular Weight518.72 g/mol
Exact Mass518.33
IUPAC Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea
SMILESCC(C)C(NC(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(F)cc1
InChIInChI=1S/C33H43FN2O2/c1-21(2)29(24-15-17-25(34)18-16-24)36-31(38)35-28-12-10-9-11-23(28)14-13-22-19-26(32(3,4)5)30(37)27(20-22)33(6,7)8/h9-12,15-21,29,37H,13-14H2,1-8H3,(H2,35,36,38)
InChIKeyZGVHCHHGRRLECG-UHFFFAOYSA-N
XLogP8.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-3-phenyl-propyl]-urea
CID 44297193
1-(2,6-Diisopropyl-phenyl)-3-[1-(4-hydroxy-phenyl)-cyclopentylmethyl]-urea
CID 10023571
1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-2-phenyl-ethyl]-urea
CID 44296950
1-(2,6-Diisopropyl-phenyl)-3-[2-(3-dimethylaminomethyl-4-hydroxy-benzylamino)-2-phenyl-ethyl]-urea
CID 44297006
1-(4-Fluorobenzyl)-1-(2-hydroxy-5-methylbenzyl)-3-phenylurea
CID 46229377
1-(4-Fluorobenzyl)-1-(2-hydroxy-3,5-dimethylbenzyl)-3-phenylurea
CID 46229380
1-(2-Hydroxy-5-methylbenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229406
1-(2-Hydroxy-3,5-dimethylbenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229409
3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea
CID 71723871
3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
CID 71723872
3-[4-[(Z)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea
CID 71724017
3-[4-[(Z)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
CID 71724018

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea?
The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea (CID 19960433) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea?
The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea is CC(C)C(NC(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea?
The InChIKey is ZGVHCHHGRRLECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O2/c1-21(2)29(24-15-17-25(34)18-16-24)36-31(38)35-28-12-10-9-11-23(28)14-13-22-19-26(32(3,4)5)30(37)27(20-22)33(6,7)8/h9-12,15-21,29,37H,13-14H2,1-8H3,(H2,35,36,38).
What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea?
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea has a molecular weight of 518.72 g/mol, XLogP of 8.43, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea is sourced from PubChem (CID 19960433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).