[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate

C23H29FN2O5 — CID 90820092

IUPAC[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(C(CCOc2ccc(F)cc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29FN2O5/c1-23(2,3)31-21(27)25-20(13-14-29-18-11-9-17(24)10-12-18)16-7-6-8-19(15-16)30-22(28)26(4)5/h6-12,15,20H,13-14H2,1-5H3,(H,25,27)
InChIKeyUAOVNXJRQHHFHI-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.92
Rot. Bonds7

About [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate

[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate (PubChem CID 90820092) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
PubChem CID90820092
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(C(CCOc2ccc(F)cc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29FN2O5/c1-23(2,3)31-21(27)25-20(13-14-29-18-11-9-17(24)10-12-18)16-7-6-8-19(15-16)30-22(28)26(4)5/h6-12,15,20H,13-14H2,1-5H3,(H,25,27)
InChIKeyUAOVNXJRQHHFHI-UHFFFAOYSA-N
XLogP4.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate (CID 90820092) is [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc(C(CCOc2ccc(F)cc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is UAOVNXJRQHHFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-23(2,3)31-21(27)25-20(13-14-29-18-11-9-17(24)10-12-18)16-7-6-8-19(15-16)30-22(28)26(4)5/h6-12,15,20H,13-14H2,1-5H3,(H,25,27).
What are the key properties of [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate?
[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 432.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 90820092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).