1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea

C30H22Cl4F3N5O5 — CID 159155631

IUPAC1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1c(Cl)cc(NC(=O)Nc2ccc(C#N)cc2)c(O)c1Cl.Cc1c(Cl)cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c1Cl
InChIInChI=1S/C15H11Cl2F3N2O3.C15H11Cl2N3O2/c1-7-10(16)6-11(13(23)12(7)17)22-14(24)21-8-2-4-9(5-3-8)25-15(18,19)20;1-8-11(16)6-12(14(21)13(8)17)20-15(22)19-10-4-2-9(7-18)3-5-10/h2-6,23H,1H3,(H2,21,22,24);2-6,21H,1H3,(H2,19,20,22)
InChIKeyKJVWWVVQZUCENQ-UHFFFAOYSA-N
MW731.34 g/mol
LogP10.07
Rot. Bonds5

About 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 159155631) has the molecular formula C30H22Cl4F3N5O5 and a molecular weight of 731.34 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID159155631
Molecular FormulaC30H22Cl4F3N5O5
Molecular Weight731.34 g/mol
Exact Mass729.03
IUPAC Name1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1c(Cl)cc(NC(=O)Nc2ccc(C#N)cc2)c(O)c1Cl.Cc1c(Cl)cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c1Cl
InChIInChI=1S/C15H11Cl2F3N2O3.C15H11Cl2N3O2/c1-7-10(16)6-11(13(23)12(7)17)22-14(24)21-8-2-4-9(5-3-8)25-15(18,19)20;1-8-11(16)6-12(14(21)13(8)17)20-15(22)19-10-4-2-9(7-18)3-5-10/h2-6,23H,1H3,(H2,21,22,24);2-6,21H,1H3,(H2,19,20,22)
InChIKeyKJVWWVVQZUCENQ-UHFFFAOYSA-N
XLogP10.07
TPSA155.74 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.34
LogP ≤ 510.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 159155631) is 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea is Cc1c(Cl)cc(NC(=O)Nc2ccc(C#N)cc2)c(O)c1Cl.Cc1c(Cl)cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c1Cl.
What is the InChIKey of 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KJVWWVVQZUCENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O3.C15H11Cl2N3O2/c1-7-10(16)6-11(13(23)12(7)17)22-14(24)21-8-2-4-9(5-3-8)25-15(18,19)20;1-8-11(16)6-12(14(21)13(8)17)20-15(22)19-10-4-2-9(7-18)3-5-10/h2-6,23H,1H3,(H2,21,22,24);2-6,21H,1H3,(H2,19,20,22).
What are the key properties of 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 731.34 g/mol, XLogP of 10.07, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)urea;1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 159155631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).