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

C30H42F2N2O2 — CID 19960456

IUPAC1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCCCC1
InChIInChI=1S/C30H42F2N2O2/c1-29(2,3)23-15-19(16-24(27(23)35)30(4,5)6)13-14-20-17-21(31)18-25(32)26(20)33-28(36)34(7)22-11-9-8-10-12-22/h15-18,22,35H,8-14H2,1-7H3,(H,33,36)
InChIKeyFGGXFVCLKUWMNC-UHFFFAOYSA-N
MW500.67 g/mol
LogP7.85
Rot. Bonds5

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

1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea (PubChem CID 19960456) has the molecular formula C30H42F2N2O2 and a molecular weight of 500.67 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea
PubChem CID19960456
Molecular FormulaC30H42F2N2O2
Molecular Weight500.67 g/mol
Exact Mass500.32
IUPAC Name1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCCCC1
InChIInChI=1S/C30H42F2N2O2/c1-29(2,3)23-15-19(16-24(27(23)35)30(4,5)6)13-14-20-17-21(31)18-25(32)26(20)33-28(36)34(7)22-11-9-8-10-12-22/h15-18,22,35H,8-14H2,1-7H3,(H,33,36)
InChIKeyFGGXFVCLKUWMNC-UHFFFAOYSA-N
XLogP7.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 57.85
H-Bond Donors ≤ 52
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
1-(2-Fluorophenyl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 47071658
1-[[1-(2,6-Difluorophenyl)cyclohexyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]urea
CID 9984617
1-Butyl-1-(2-hydroxy-5-methylbenzyl)-3-phenylurea
CID 46229461
1-Butyl-1-(2-hydroxy-3,5-dimethylbenzyl)-3-phenylurea
CID 46229464

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea?
The IUPAC name of 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea (CID 19960456) is 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea.
What is the SMILES notation for 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea?
The canonical SMILES for 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea is CN(C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea?
The InChIKey is FGGXFVCLKUWMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N2O2/c1-29(2,3)23-15-19(16-24(27(23)35)30(4,5)6)13-14-20-17-21(31)18-25(32)26(20)33-28(36)34(7)22-11-9-8-10-12-22/h15-18,22,35H,8-14H2,1-7H3,(H,33,36).
What are the key properties of 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea?
1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea has a molecular weight of 500.67 g/mol, XLogP of 7.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea is sourced from PubChem (CID 19960456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).