1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea

C15H15ClN2O5 — CID 108871952

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESCOc1cc(Cl)c(C)cc1NC(=O)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H15ClN2O5/c1-7-3-10(13(23-2)6-9(7)16)18-15(22)17-8-4-11(19)14(21)12(20)5-8/h3-6,19-21H,1-2H3,(H2,17,18,22)
InChIKeySVPDLBMGIKGPCK-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.42
Rot. Bonds3

About 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871952) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871952
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESCOc1cc(Cl)c(C)cc1NC(=O)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H15ClN2O5/c1-7-3-10(13(23-2)6-9(7)16)18-15(22)17-8-4-11(19)14(21)12(20)5-8/h3-6,19-21H,1-2H3,(H2,17,18,22)
InChIKeySVPDLBMGIKGPCK-UHFFFAOYSA-N
XLogP3.42
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-ethylphenyl)urea
CID 108991505
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-chloro-2-methylphenyl)urea
CID 108991794
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992500
N-(4-chloro-2-methoxy-5-methylphenyl)-2,6-dihydroxybenzamide
CID 107688924
2-chloro-N-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]acetamide
CID 43146022
2-chloro-N-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]propanamide
CID 43328804
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-methoxyethyl)urea
CID 47196271
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2,4-dichloro-7-hydroxynaphthalen-1-yl)urea
CID 91250846
5-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylpentanamide
CID 104683435

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea (CID 108871952) is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea is COc1cc(Cl)c(C)cc1NC(=O)Nc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is SVPDLBMGIKGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-7-3-10(13(23-2)6-9(7)16)18-15(22)17-8-4-11(19)14(21)12(20)5-8/h3-6,19-21H,1-2H3,(H2,17,18,22).
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea?
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 338.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).