trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H19ClF4O5 — CID 154207375

About trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 154207375) has the molecular formula C19H19ClF4O5 and a molecular weight of 438.80 g/mol. Its IUPAC name is trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 154207375
• Molecular Formula: C19H19ClF4O5
• Molecular Weight: 438.80 g/mol
• Exact Mass: 438.09
• IUPAC Name: trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CCOC(=O)C(Cl)=C[C@@H]1[C@H](C(=O)OCc2c(F)c(F)c(CO)c(F)c2F)C1(C)C
• InChI: InChI=1S/C19H19ClF4O5/c1-4-28-17(26)11(20)5-10-12(19(10,2)3)18(27)29-7-9-15(23)13(21)8(6-25)14(22)16(9)24/h5,10,12,25H,4,6-7H2,1-3H3/t10-,12-/m1/s1
• InChIKey: SRJBPBWJVGVMFN-ZYHUDNBSSA-N
• XLogP: 3.74
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.80
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 154207375) is trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C(Cl)=C[C@@H]1[C@H](C(=O)OCc2c(F)c(F)c(CO)c(F)c2F)C1(C)C.

What is the InChIKey of trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is SRJBPBWJVGVMFN-ZYHUDNBSSA-N. The full InChI is InChI=1S/C19H19ClF4O5/c1-4-28-17(26)11(20)5-10-12(19(10,2)3)18(27)29-7-9-15(23)13(21)8(6-25)14(22)16(9)24/h5,10,12,25H,4,6-7H2,1-3H3/t10-,12-/m1/s1.

What are the key properties of trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 438.80 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 154207375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).