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

C18H21ClN2O6 — CID 69012883

IUPAC1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Cl)c(O)c(C(C)O)c2)cc(OC)c1OC
InChIInChI=1S/C18H21ClN2O6/c1-9(22)12-5-10(6-13(19)16(12)23)20-18(24)21-11-7-14(25-2)17(27-4)15(8-11)26-3/h5-9,22-23H,1-4H3,(H2,20,21,24)
InChIKeyYASKBUSGIFKFQX-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.77
Rot. Bonds6

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

1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 69012883) has the molecular formula C18H21ClN2O6 and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID69012883
Molecular FormulaC18H21ClN2O6
Molecular Weight396.83 g/mol
Exact Mass396.11
IUPAC Name1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Cl)c(O)c(C(C)O)c2)cc(OC)c1OC
InChIInChI=1S/C18H21ClN2O6/c1-9(22)12-5-10(6-13(19)16(12)23)20-18(24)21-11-7-14(25-2)17(27-4)15(8-11)26-3/h5-9,22-23H,1-4H3,(H2,20,21,24)
InChIKeyYASKBUSGIFKFQX-UHFFFAOYSA-N
XLogP3.77
TPSA109.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 69011342
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
1-(4-amino-3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866651
1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
CID 174580390
1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
CID 69009211
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5146034
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 87656382
2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide
CID 21423279
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
1-tert-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]thiourea
CID 87655541
N-(3,5-dichloro-4-hydroxyphenyl)-2-methoxypropanamide
CID 115875463

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 69012883) is 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(Cl)c(O)c(C(C)O)c2)cc(OC)c1OC.
What is the InChIKey of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is YASKBUSGIFKFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6/c1-9(22)12-5-10(6-13(19)16(12)23)20-18(24)21-11-7-14(25-2)17(27-4)15(8-11)26-3/h5-9,22-23H,1-4H3,(H2,20,21,24).
What are the key properties of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 396.83 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 69012883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).