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

C32H38Cl2F2N2O2 — CID 19960445

IUPAC1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea
SMILESCC(CNC(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H38Cl2F2N2O2/c1-18(20-10-11-25(33)26(34)15-20)17-37-30(40)38-28-21(14-22(35)16-27(28)36)9-8-19-12-23(31(2,3)4)29(39)24(13-19)32(5,6)7/h10-16,18,39H,8-9,17H2,1-7H3,(H2,37,38,40)
InChIKeyRLXSBSFAZFSHAX-UHFFFAOYSA-N
MW591.57 g/mol
LogP9.28
Rot. Bonds7

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

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea (PubChem CID 19960445) has the molecular formula C32H38Cl2F2N2O2 and a molecular weight of 591.57 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea.

Molecular Properties

Compound Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea
PubChem CID19960445
Molecular FormulaC32H38Cl2F2N2O2
Molecular Weight591.57 g/mol
Exact Mass590.23
IUPAC Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea
SMILESCC(CNC(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H38Cl2F2N2O2/c1-18(20-10-11-25(33)26(34)15-20)17-37-30(40)38-28-21(14-22(35)16-27(28)36)9-8-19-12-23(31(2,3)4)29(39)24(13-19)32(5,6)7/h10-16,18,39H,8-9,17H2,1-7H3,(H2,37,38,40)
InChIKeyRLXSBSFAZFSHAX-UHFFFAOYSA-N
XLogP9.28
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 59.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea
CID 19960433
3-[5-Chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea
CID 19960435
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-[(4-fluorophenyl)methyl]-1-methylurea
CID 19960527
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-[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
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea
CID 19960658
1-[2-(3,4-Dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea
CID 23567265
1-[2-(3,4-Dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567385

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea?
The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea (CID 19960445) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea.
What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea?
The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea is CC(CNC(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea?
The InChIKey is RLXSBSFAZFSHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2F2N2O2/c1-18(20-10-11-25(33)26(34)15-20)17-37-30(40)38-28-21(14-22(35)16-27(28)36)9-8-19-12-23(31(2,3)4)29(39)24(13-19)32(5,6)7/h10-16,18,39H,8-9,17H2,1-7H3,(H2,37,38,40).
What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea?
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea has a molecular weight of 591.57 g/mol, XLogP of 9.28, 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]-4,6-difluorophenyl]-3-[2-(3,4-dichlorophenyl)propyl]urea is sourced from PubChem (CID 19960445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).