1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea

C16H15Cl2FN2O2 — CID 108878088

IUPAC1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESCc1cc(OCNC(=O)Nc2ccc(F)c(Cl)c2)cc(C)c1Cl
InChIInChI=1S/C16H15Cl2FN2O2/c1-9-5-12(6-10(2)15(9)18)23-8-20-16(22)21-11-3-4-14(19)13(17)7-11/h3-7H,8H2,1-2H3,(H2,20,21,22)
InChIKeyMEKQJNJPDYLITH-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.91
Rot. Bonds4

About 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 108878088) has the molecular formula C16H15Cl2FN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
PubChem CID108878088
Molecular FormulaC16H15Cl2FN2O2
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESCc1cc(OCNC(=O)Nc2ccc(F)c(Cl)c2)cc(C)c1Cl
InChIInChI=1S/C16H15Cl2FN2O2/c1-9-5-12(6-10(2)15(9)18)23-8-20-16(22)21-11-3-4-14(19)13(17)7-11/h3-7H,8H2,1-2H3,(H2,20,21,22)
InChIKeyMEKQJNJPDYLITH-UHFFFAOYSA-N
XLogP4.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
CID 108878087
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878155
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976389
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 42766016
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 108877934

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea (CID 108878088) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea is Cc1cc(OCNC(=O)Nc2ccc(F)c(Cl)c2)cc(C)c1Cl.
What is the InChIKey of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is MEKQJNJPDYLITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN2O2/c1-9-5-12(6-10(2)15(9)18)23-8-20-16(22)21-11-3-4-14(19)13(17)7-11/h3-7H,8H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea?
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 357.21 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 108878088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).