methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate

C23H28F2N2O4 — CID 86746453

IUPACmethyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c(NC(=O)Nc2ccc(F)cc2F)cc1C
InChIInChI=1S/C23H28F2N2O4/c1-14-12-20(31-10-6-9-23(3,4)21(28)30-5)15(2)11-19(14)27-22(29)26-18-8-7-16(24)13-17(18)25/h7-8,11-13H,6,9-10H2,1-5H3,(H2,26,27,29)
InChIKeyUQKMTKZUDGWJPX-UHFFFAOYSA-N
MW434.48 g/mol
LogP5.58
Rot. Bonds8

About methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate

methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate (PubChem CID 86746453) has the molecular formula C23H28F2N2O4 and a molecular weight of 434.48 g/mol. Its IUPAC name is methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate
PubChem CID86746453
Molecular FormulaC23H28F2N2O4
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Namemethyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c(NC(=O)Nc2ccc(F)cc2F)cc1C
InChIInChI=1S/C23H28F2N2O4/c1-14-12-20(31-10-6-9-23(3,4)21(28)30-5)15(2)11-19(14)27-22(29)26-18-8-7-16(24)13-17(18)25/h7-8,11-13H,6,9-10H2,1-5H3,(H2,26,27,29)
InChIKeyUQKMTKZUDGWJPX-UHFFFAOYSA-N
XLogP5.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678
1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 972200
1-(2,4-difluorophenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969888
3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 1297024
1-(2,4-difluorophenyl)-3-(3,4-dipropoxyphenyl)urea
CID 2554098
1-(2,4-difluorophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894556
1-(4-amino-2-methoxyphenyl)-3-(2,4-difluorophenyl)urea
CID 43288460
1-(2,4-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 46859657
1-(2,5-diethoxyphenyl)-3-(2,4-difluorophenyl)urea
CID 46859658
N'-(2,4-difluorophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 44998488
1-(2,4-difluorophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 108991584

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate (CID 86746453) is methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCOc1cc(C)c(NC(=O)Nc2ccc(F)cc2F)cc1C.
What is the InChIKey of methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate?
The InChIKey is UQKMTKZUDGWJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O4/c1-14-12-20(31-10-6-9-23(3,4)21(28)30-5)15(2)11-19(14)27-22(29)26-18-8-7-16(24)13-17(18)25/h7-8,11-13H,6,9-10H2,1-5H3,(H2,26,27,29).
What are the key properties of methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate?
methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate has a molecular weight of 434.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate is sourced from PubChem (CID 86746453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).