3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea

C27H38F2N2O2 — CID 15137652

IUPAC3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCCCC(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H38F2N2O2/c1-4-5-6-7-8-17-31(27(32)30-26-16-13-23(28)19-25(26)29)20-22-11-14-24(15-12-22)33-18-9-10-21(2)3/h11-16,19,21H,4-10,17-18,20H2,1-3H3,(H,30,32)
InChIKeyJPRSDFLMCMDWQF-UHFFFAOYSA-N
MW460.61 g/mol
LogP7.78
Rot. Bonds14

About 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea

3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea (PubChem CID 15137652) has the molecular formula C27H38F2N2O2 and a molecular weight of 460.61 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
PubChem CID15137652
Molecular FormulaC27H38F2N2O2
Molecular Weight460.61 g/mol
Exact Mass460.29
IUPAC Name3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCCCC(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H38F2N2O2/c1-4-5-6-7-8-17-31(27(32)30-26-16-13-23(28)19-25(26)29)20-22-11-14-24(15-12-22)33-18-9-10-21(2)3/h11-16,19,21H,4-10,17-18,20H2,1-3H3,(H,30,32)
InChIKeyJPRSDFLMCMDWQF-UHFFFAOYSA-N
XLogP7.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea (CID 15137652) is 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea is CCCCCCCN(Cc1ccc(OCCCC(C)C)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea?
The InChIKey is JPRSDFLMCMDWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N2O2/c1-4-5-6-7-8-17-31(27(32)30-26-16-13-23(28)19-25(26)29)20-22-11-14-24(15-12-22)33-18-9-10-21(2)3/h11-16,19,21H,4-10,17-18,20H2,1-3H3,(H,30,32).
What are the key properties of 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea?
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea has a molecular weight of 460.61 g/mol, XLogP of 7.78, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea is sourced from PubChem (CID 15137652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).