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

C34H42Cl2F2N2O2 — CID 19960473

IUPAC3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea
SMILESCN(CC(C)(C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H42Cl2F2N2O2/c1-32(2,3)24-14-20(15-25(30(24)41)33(4,5)6)10-11-21-16-23(37)18-28(38)29(21)39-31(42)40(9)19-34(7,8)22-12-13-26(35)27(36)17-22/h12-18,41H,10-11,19H2,1-9H3,(H,39,42)
InChIKeyLSKSNJTWBDHDFN-UHFFFAOYSA-N
MW619.62 g/mol
LogP9.80
Rot. Bonds7

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

3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea (PubChem CID 19960473) has the molecular formula C34H42Cl2F2N2O2 and a molecular weight of 619.62 g/mol. Its IUPAC name is 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea
PubChem CID19960473
Molecular FormulaC34H42Cl2F2N2O2
Molecular Weight619.62 g/mol
Exact Mass618.26
IUPAC Name3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea
SMILESCN(CC(C)(C)c1ccc(Cl)c(Cl)c1)C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H42Cl2F2N2O2/c1-32(2,3)24-14-20(15-25(30(24)41)33(4,5)6)10-11-21-16-23(37)18-28(38)29(21)39-31(42)40(9)19-34(7,8)22-12-13-26(35)27(36)17-22/h12-18,41H,10-11,19H2,1-9H3,(H,39,42)
InChIKeyLSKSNJTWBDHDFN-UHFFFAOYSA-N
XLogP9.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-Chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea
CID 19960435
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-[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-[(4-fluorophenyl)methyl]-1-methylurea
CID 19960527
3-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-heptyl-1-methylurea
CID 19960552
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]urea
CID 19960558
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]urea
CID 19960592
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)-2-methylpropyl]urea
CID 19960594
4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide
CID 19960612

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea?
The IUPAC name of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea (CID 19960473) is 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea.
What is the SMILES notation for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea?
The canonical SMILES for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea is CN(CC(C)(C)c1ccc(Cl)c(Cl)c1)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-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea?
The InChIKey is LSKSNJTWBDHDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2F2N2O2/c1-32(2,3)24-14-20(15-25(30(24)41)33(4,5)6)10-11-21-16-23(37)18-28(38)29(21)39-31(42)40(9)19-34(7,8)22-12-13-26(35)27(36)17-22/h12-18,41H,10-11,19H2,1-9H3,(H,39,42).
What are the key properties of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea?
3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea has a molecular weight of 619.62 g/mol, XLogP of 9.80, 7 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-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 19960473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).