[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate

C25H31FN2O4 — CID 68821656

IUPAC[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(C(CC=Cc2ccc(F)cc2)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H31FN2O4/c1-25(2,3)32-24(30)28(6)22(12-7-9-18-13-15-20(26)16-14-18)19-10-8-11-21(17-19)31-23(29)27(4)5/h7-11,13-17,22H,12H2,1-6H3
InChIKeyYNTJMZGUTSETLB-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.90
Rot. Bonds6

About [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate

[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate (PubChem CID 68821656) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate
PubChem CID68821656
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(C(CC=Cc2ccc(F)cc2)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H31FN2O4/c1-25(2,3)32-24(30)28(6)22(12-7-9-18-13-15-20(26)16-14-18)19-10-8-11-21(17-19)31-23(29)27(4)5/h7-11,13-17,22H,12H2,1-6H3
InChIKeyYNTJMZGUTSETLB-UHFFFAOYSA-N
XLogP5.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate (CID 68821656) is [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc(C(CC=Cc2ccc(F)cc2)N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is YNTJMZGUTSETLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-25(2,3)32-24(30)28(6)22(12-7-9-18-13-15-20(26)16-14-18)19-10-8-11-21(17-19)31-23(29)27(4)5/h7-11,13-17,22H,12H2,1-6H3.
What are the key properties of [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate?
[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 442.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 68821656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).