trans-[4-(2-chloroprop-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

C23H26ClFO4 — CID 54214178

IUPACtrans-[4-(2-chloroprop-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=C(Cl)Cc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C
InChIInChI=1S/C23H26ClFO4/c1-5-28-21(26)18(25)12-17-20(23(17,3)4)22(27)29-19-10-9-15-14(11-13(2)24)7-6-8-16(15)19/h6-8,12,17,19-20H,2,5,9-11H2,1,3-4H3/t17-,19?,20-/m0/s1
InChIKeyPXZHQEQCSJGGJO-SPFPWHRZSA-N
MW420.91 g/mol
LogP5.20
Rot. Bonds7

About trans-[4-(2-chloroprop-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-(2-chloroprop-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 54214178) has the molecular formula C23H26ClFO4 and a molecular weight of 420.91 g/mol. Its IUPAC name is trans-[4-(2-chloroprop-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-(2-chloroprop-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 CID54214178
Molecular FormulaC23H26ClFO4
Molecular Weight420.91 g/mol
Exact Mass420.15
IUPAC Nametrans-[4-(2-chloroprop-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=C(Cl)Cc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C
InChIInChI=1S/C23H26ClFO4/c1-5-28-21(26)18(25)12-17-20(23(17,3)4)22(27)29-19-10-9-15-14(11-13(2)24)7-6-8-16(15)19/h6-8,12,17,19-20H,2,5,9-11H2,1,3-4H3/t17-,19?,20-/m0/s1
InChIKeyPXZHQEQCSJGGJO-SPFPWHRZSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-[4-(2-chloroprop-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 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-[4-(2-chloroprop-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-(2-chloroprop-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 54214178) is trans-[4-(2-chloroprop-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-(2-chloroprop-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-(2-chloroprop-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=C(Cl)Cc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C.
What is the InChIKey of trans-[4-(2-chloroprop-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 PXZHQEQCSJGGJO-SPFPWHRZSA-N. The full InChI is InChI=1S/C23H26ClFO4/c1-5-28-21(26)18(25)12-17-20(23(17,3)4)22(27)29-19-10-9-15-14(11-13(2)24)7-6-8-16(15)19/h6-8,12,17,19-20H,2,5,9-11H2,1,3-4H3/t17-,19?,20-/m0/s1.
What are the key properties of trans-[4-(2-chloroprop-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-(2-chloroprop-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 420.91 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[4-(2-chloroprop-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 54214178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).