trans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C25H30ClFO4 — CID 54190249

IUPACtrans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C(Cl)Cc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C25H30ClFO4/c1-14(26)12-15-8-7-9-17-16(15)10-11-20(17)30-23(29)21-18(25(21,5)6)13-19(27)22(28)31-24(2,3)4/h7-9,13,18,20-21H,1,10-12H2,2-6H3/t18-,20?,21-/m0/s1
InChIKeyPHZWXRUQPCKTTG-QJQMAANRSA-N
MW448.96 g/mol
LogP5.98
Rot. Bonds6

About trans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54190249) has the molecular formula C25H30ClFO4 and a molecular weight of 448.96 g/mol. Its IUPAC name is trans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54190249
Molecular FormulaC25H30ClFO4
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Nametrans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C(Cl)Cc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C25H30ClFO4/c1-14(26)12-15-8-7-9-17-16(15)10-11-20(17)30-23(29)21-18(25(21,5)6)13-19(27)22(28)31-24(2,3)4/h7-9,13,18,20-21H,1,10-12H2,2-6H3/t18-,20?,21-/m0/s1
InChIKeyPHZWXRUQPCKTTG-QJQMAANRSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 55.98
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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 54190249) is trans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-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)OC(C)(C)C)C1(C)C.
What is the InChIKey of trans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PHZWXRUQPCKTTG-QJQMAANRSA-N. The full InChI is InChI=1S/C25H30ClFO4/c1-14(26)12-15-8-7-9-17-16(15)10-11-20(17)30-23(29)21-18(25(21,5)6)13-19(27)22(28)31-24(2,3)4/h7-9,13,18,20-21H,1,10-12H2,2-6H3/t18-,20?,21-/m0/s1.
What are the key properties of trans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 448.96 g/mol, XLogP of 5.98, 6 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-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54190249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).