cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate

C25H23F2NO4 — CID 169223474

IUPACcyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
SMILESO=C(Nc1cc(F)c(F)cc1C(=O)OC1CCCCC1)OCc1ccc2ccccc2c1
InChIInChI=1S/C25H23F2NO4/c26-21-13-20(24(29)32-19-8-2-1-3-9-19)23(14-22(21)27)28-25(30)31-15-16-10-11-17-6-4-5-7-18(17)12-16/h4-7,10-14,19H,1-3,8-9,15H2,(H,28,30)
InChIKeyAPRCRGBCOLBTLO-UHFFFAOYSA-N
MW439.46 g/mol
LogP6.36
Rot. Bonds5

About cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate

cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate (PubChem CID 169223474) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate.

Molecular Properties

Compound Namecyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
PubChem CID169223474
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Namecyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
SMILESO=C(Nc1cc(F)c(F)cc1C(=O)OC1CCCCC1)OCc1ccc2ccccc2c1
InChIInChI=1S/C25H23F2NO4/c26-21-13-20(24(29)32-19-8-2-1-3-9-19)23(14-22(21)27)28-25(30)31-15-16-10-11-17-6-4-5-7-18(17)12-16/h4-7,10-14,19H,1-3,8-9,15H2,(H,28,30)
InChIKeyAPRCRGBCOLBTLO-UHFFFAOYSA-N
XLogP6.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate 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 cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate?
The IUPAC name of cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate (CID 169223474) is cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate.
What is the SMILES notation for cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate?
The canonical SMILES for cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate is O=C(Nc1cc(F)c(F)cc1C(=O)OC1CCCCC1)OCc1ccc2ccccc2c1.
What is the InChIKey of cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate?
The InChIKey is APRCRGBCOLBTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4/c26-21-13-20(24(29)32-19-8-2-1-3-9-19)23(14-22(21)27)28-25(30)31-15-16-10-11-17-6-4-5-7-18(17)12-16/h4-7,10-14,19H,1-3,8-9,15H2,(H,28,30).
What are the key properties of cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate?
cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate has a molecular weight of 439.46 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate is sourced from PubChem (CID 169223474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).