trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C23H26F2O4 — CID 18649604

IUPACtrans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCc1cccc2c1CC(F)C2OC(=O)[C@@H]1[C@H](/C=C(/F)C(=O)OCC)C1(C)C
InChIInChI=1S/C23H26F2O4/c1-5-8-13-9-7-10-14-15(13)11-17(24)20(14)29-22(27)19-16(23(19,3)4)12-18(25)21(26)28-6-2/h5,7,9-10,12,16-17,19-20H,1,6,8,11H2,2-4H3/b18-12+/t16-,17?,19-,20?/m0/s1
InChIKeyRKSWVLPCNWRQFC-LKQWMLHVSA-N
MW404.45 g/mol
LogP4.58
Rot. Bonds7

About trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 18649604) has the molecular formula C23H26F2O4 and a molecular weight of 404.45 g/mol. Its IUPAC name is trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID18649604
Molecular FormulaC23H26F2O4
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Nametrans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCc1cccc2c1CC(F)C2OC(=O)[C@@H]1[C@H](/C=C(/F)C(=O)OCC)C1(C)C
InChIInChI=1S/C23H26F2O4/c1-5-8-13-9-7-10-14-15(13)11-17(24)20(14)29-22(27)19-16(23(19,3)4)12-18(25)21(26)28-6-2/h5,7,9-10,12,16-17,19-20H,1,6,8,11H2,2-4H3/b18-12+/t16-,17?,19-,20?/m0/s1
InChIKeyRKSWVLPCNWRQFC-LKQWMLHVSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 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 trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 18649604) is trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C=CCc1cccc2c1CC(F)C2OC(=O)[C@@H]1[C@H](/C=C(/F)C(=O)OCC)C1(C)C.
What is the InChIKey of trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is RKSWVLPCNWRQFC-LKQWMLHVSA-N. The full InChI is InChI=1S/C23H26F2O4/c1-5-8-13-9-7-10-14-15(13)11-17(24)20(14)29-22(27)19-16(23(19,3)4)12-18(25)21(26)28-6-2/h5,7,9-10,12,16-17,19-20H,1,6,8,11H2,2-4H3/b18-12+/t16-,17?,19-,20?/m0/s1.
What are the key properties of trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-fluoro-4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 18649604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).