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

C31H39ClN2O2 — CID 19960569

IUPAC1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C31H39ClN2O2/c1-20(22-11-9-8-10-12-22)33-29(36)34-27-19-24(32)16-15-23(27)14-13-21-17-25(30(2,3)4)28(35)26(18-21)31(5,6)7/h8-12,15-20,35H,13-14H2,1-7H3,(H2,33,34,36)
InChIKeyNHRDEXZIBHRBDX-UHFFFAOYSA-N
MW507.12 g/mol
LogP8.31
Rot. Bonds6

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

1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea (PubChem CID 19960569) has the molecular formula C31H39ClN2O2 and a molecular weight of 507.12 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea
PubChem CID19960569
Molecular FormulaC31H39ClN2O2
Molecular Weight507.12 g/mol
Exact Mass506.27
IUPAC Name1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C31H39ClN2O2/c1-20(22-11-9-8-10-12-22)33-29(36)34-27-19-24(32)16-15-23(27)14-13-21-17-25(30(2,3)4)28(35)26(18-21)31(5,6)7/h8-12,15-20,35H,13-14H2,1-7H3,(H2,33,34,36)
InChIKeyNHRDEXZIBHRBDX-UHFFFAOYSA-N
XLogP8.31
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.12
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960586
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea
CID 54098239
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea
CID 19960658
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea
CID 19960522
2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol
CID 21234535
1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960650

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea (CID 19960569) is 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccccc1.
What is the InChIKey of 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea?
The InChIKey is NHRDEXZIBHRBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN2O2/c1-20(22-11-9-8-10-12-22)33-29(36)34-27-19-24(32)16-15-23(27)14-13-21-17-25(30(2,3)4)28(35)26(18-21)31(5,6)7/h8-12,15-20,35H,13-14H2,1-7H3,(H2,33,34,36).
What are the key properties of 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea?
1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea has a molecular weight of 507.12 g/mol, XLogP of 8.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 19960569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).