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

C23H27FO4 — CID 57003940

IUPACtrans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C
InChIInChI=1S/C23H27FO4/c1-5-8-14-9-7-10-16-15(14)11-12-19(16)28-22(26)20-17(23(20,3)4)13-18(24)21(25)27-6-2/h5,7,9-10,13,17,19-20H,1,6,8,11-12H2,2-4H3/t17-,19?,20-/m0/s1
InChIKeyGZKUZAGZPAODLG-SPFPWHRZSA-N
MW386.46 g/mol
LogP4.63
Rot. Bonds7

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

trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57003940) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57003940
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Nametrans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C
InChIInChI=1S/C23H27FO4/c1-5-8-14-9-7-10-16-15(14)11-12-19(16)28-22(26)20-17(23(20,3)4)13-18(24)21(25)27-6-2/h5,7,9-10,13,17,19-20H,1,6,8,11-12H2,2-4H3/t17-,19?,20-/m0/s1
InChIKeyGZKUZAGZPAODLG-SPFPWHRZSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.63
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 57003940) is trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is C=CCc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C.
What is the InChIKey of trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is GZKUZAGZPAODLG-SPFPWHRZSA-N. The full InChI is InChI=1S/C23H27FO4/c1-5-8-14-9-7-10-16-15(14)11-12-19(16)28-22(26)20-17(23(20,3)4)13-18(24)21(25)27-6-2/h5,7,9-10,13,17,19-20H,1,6,8,11-12H2,2-4H3/t17-,19?,20-/m0/s1.
What are the key properties of trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4-prop-2-enyl-2,3-dihydro-1H-inden-1-yl) (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57003940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).