ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate

C21H21F2NO4 — CID 139671266

IUPACethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
SMILESCCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(C)c1F
InChIInChI=1S/C21H21F2NO4/c1-3-27-19(25)15-11-16(22)17(13(2)18(15)23)21(9-10-21)24-20(26)28-12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,24,26)
InChIKeyOWRKDHGEWUFGFA-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.37
Rot. Bonds6

About ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate

ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate (PubChem CID 139671266) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
PubChem CID139671266
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Nameethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
SMILESCCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(C)c1F
InChIInChI=1S/C21H21F2NO4/c1-3-27-19(25)15-11-16(22)17(13(2)18(15)23)21(9-10-21)24-20(26)28-12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,24,26)
InChIKeyOWRKDHGEWUFGFA-UHFFFAOYSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]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 ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The IUPAC name of ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate (CID 139671266) is ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate.
What is the SMILES notation for ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The canonical SMILES for ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate is CCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(C)c1F.
What is the InChIKey of ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The InChIKey is OWRKDHGEWUFGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-3-27-19(25)15-11-16(22)17(13(2)18(15)23)21(9-10-21)24-20(26)28-12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate has a molecular weight of 389.40 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate is sourced from PubChem (CID 139671266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).