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

C31H39FN2O2 — CID 19960487

IUPAC1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)NCCc2ccc(F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H39FN2O2/c1-30(2,3)25-19-22(20-26(28(25)35)31(4,5)6)11-14-23-9-7-8-10-27(23)34-29(36)33-18-17-21-12-15-24(32)16-13-21/h7-10,12-13,15-16,19-20,35H,11,14,17-18H2,1-6H3,(H2,33,34,36)
InChIKeyFDNZZXPHRDISKY-UHFFFAOYSA-N
MW490.66 g/mol
LogP7.28
Rot. Bonds7

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

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 19960487) has the molecular formula C31H39FN2O2 and a molecular weight of 490.66 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID19960487
Molecular FormulaC31H39FN2O2
Molecular Weight490.66 g/mol
Exact Mass490.30
IUPAC Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)NCCc2ccc(F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H39FN2O2/c1-30(2,3)25-19-22(20-26(28(25)35)31(4,5)6)11-14-23-9-7-8-10-27(23)34-29(36)33-18-17-21-12-15-24(32)16-13-21/h7-10,12-13,15-16,19-20,35H,11,14,17-18H2,1-6H3,(H2,33,34,36)
InChIKeyFDNZZXPHRDISKY-UHFFFAOYSA-N
XLogP7.28
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 57.28
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-(7-Hydroxy-naphthalen-1-yl)-3-(3-trifluoromethyl-benzyl)-urea
CID 10428579
1-(3,4-Difluorobenzyl)-3-(7-hydroxy-1-naphthyl)urea
CID 11724001
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
3-[2-(Diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 51085388
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-(4-Fluorobenzyl)-1-(2-hydroxy-5-methylbenzyl)-3-phenylthiourea
CID 46229500

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 19960487) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea is CC(C)(C)c1cc(CCc2ccccc2NC(=O)NCCc2ccc(F)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is FDNZZXPHRDISKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O2/c1-30(2,3)25-19-22(20-26(28(25)35)31(4,5)6)11-14-23-9-7-8-10-27(23)34-29(36)33-18-17-21-12-15-24(32)16-13-21/h7-10,12-13,15-16,19-20,35H,11,14,17-18H2,1-6H3,(H2,33,34,36).
What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 490.66 g/mol, XLogP of 7.28, 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]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 19960487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).