1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea

C35H40Cl2N4O9 — CID 162197940

IUPAC1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Cl)cc(C(C)O)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(Cl)cc(C(C)O)c1O
InChIInChI=1S/C18H21ClN2O6.C17H19ClN2O3/c1-9(22)12-5-10(19)6-13(16(12)23)21-18(24)20-11-7-14(25-2)17(27-4)15(8-11)26-3;1-9-5-4-6-10(2)15(9)20-17(23)19-14-8-12(18)7-13(11(3)21)16(14)22/h5-9,22-23H,1-4H3,(H2,20,21,24);4-8,11,21-22H,1-3H3,(H2,19,20,23)
InChIKeyZREVIFMLUVBZCP-UHFFFAOYSA-N
MW731.63 g/mol
LogP8.13
Rot. Bonds9

About 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 162197940) has the molecular formula C35H40Cl2N4O9 and a molecular weight of 731.63 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID162197940
Molecular FormulaC35H40Cl2N4O9
Molecular Weight731.63 g/mol
Exact Mass730.22
IUPAC Name1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Cl)cc(C(C)O)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(Cl)cc(C(C)O)c1O
InChIInChI=1S/C18H21ClN2O6.C17H19ClN2O3/c1-9(22)12-5-10(19)6-13(16(12)23)21-18(24)20-11-7-14(25-2)17(27-4)15(8-11)26-3;1-9-5-4-6-10(2)15(9)20-17(23)19-14-8-12(18)7-13(11(3)21)16(14)22/h5-9,22-23H,1-4H3,(H2,20,21,24);4-8,11,21-22H,1-3H3,(H2,19,20,23)
InChIKeyZREVIFMLUVBZCP-UHFFFAOYSA-N
XLogP8.13
TPSA190.87 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.63
LogP ≤ 58.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea with MolForge

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Related Compounds

1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 69012883
1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 69011342
1-(2-ethyl-6-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866639
1-(3,5-dichlorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991412
N'-(2,6-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)propanediamide
CID 108953821
1-(2,6-diethylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866635
1-quinolin-5-yl-3-(3,4,5-trimethoxyphenyl)urea
CID 164620319
2-(2,6-dimethylanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 51253107
1-(5-chloro-2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)urea
CID 108875486
methyl 2-[(3,4,5-trimethoxyphenyl)carbamoylamino]benzoate
CID 17374900
N-(3-chlorophenyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108987070
1-(2-bromo-4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866764

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 162197940) is 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(Cl)cc(C(C)O)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(Cl)cc(C(C)O)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is ZREVIFMLUVBZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6.C17H19ClN2O3/c1-9(22)12-5-10(19)6-13(16(12)23)21-18(24)20-11-7-14(25-2)17(27-4)15(8-11)26-3;1-9-5-4-6-10(2)15(9)20-17(23)19-14-8-12(18)7-13(11(3)21)16(14)22/h5-9,22-23H,1-4H3,(H2,20,21,24);4-8,11,21-22H,1-3H3,(H2,19,20,23).
What are the key properties of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 731.63 g/mol, XLogP of 8.13, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,6-dimethylphenyl)urea;1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 162197940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).