ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate

C25H25F3O5S — CID 153372976

IUPACethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(F)c1F)C(=O)C1CC=C(c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C25H25F3O5S/c1-3-33-25(30)20(13-17-5-4-6-21(26)23(17)28)24(29)16-9-7-15(8-10-16)19-12-11-18(14-22(19)27)34(2,31)32/h4-7,11-12,14,16,20H,3,8-10,13H2,1-2H3
InChIKeyILGYGPNUGGYDFU-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.68
Rot. Bonds8

About ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate

ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate (PubChem CID 153372976) has the molecular formula C25H25F3O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate
PubChem CID153372976
Molecular FormulaC25H25F3O5S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Nameethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(F)c1F)C(=O)C1CC=C(c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C25H25F3O5S/c1-3-33-25(30)20(13-17-5-4-6-21(26)23(17)28)24(29)16-9-7-15(8-10-16)19-12-11-18(14-22(19)27)34(2,31)32/h4-7,11-12,14,16,20H,3,8-10,13H2,1-2H3
InChIKeyILGYGPNUGGYDFU-UHFFFAOYSA-N
XLogP4.68
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate 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-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate (CID 153372976) is ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate is CCOC(=O)C(Cc1cccc(F)c1F)C(=O)C1CC=C(c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate?
The InChIKey is ILGYGPNUGGYDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5S/c1-3-33-25(30)20(13-17-5-4-6-21(26)23(17)28)24(29)16-9-7-15(8-10-16)19-12-11-18(14-22(19)27)34(2,31)32/h4-7,11-12,14,16,20H,3,8-10,13H2,1-2H3.
What are the key properties of ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate?
ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate has a molecular weight of 494.53 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate is sourced from PubChem (CID 153372976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).