methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate

C19H20F4O3 — CID 175302214

IUPACmethyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCOC1(C(=O)OC)C(F)=C(F)C(c2ccccc2)=C(F)C1F
InChIInChI=1S/C19H20F4O3/c1-3-4-8-11-26-19(18(24)25-2)16(22)14(20)13(15(21)17(19)23)12-9-6-5-7-10-12/h5-7,9-10,16H,3-4,8,11H2,1-2H3
InChIKeyQFZIKIVNLSMBDC-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.99
Rot. Bonds7

About methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate

methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 175302214) has the molecular formula C19H20F4O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID175302214
Molecular FormulaC19H20F4O3
Molecular Weight372.36 g/mol
Exact Mass372.13
IUPAC Namemethyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCOC1(C(=O)OC)C(F)=C(F)C(c2ccccc2)=C(F)C1F
InChIInChI=1S/C19H20F4O3/c1-3-4-8-11-26-19(18(24)25-2)16(22)14(20)13(15(21)17(19)23)12-9-6-5-7-10-12/h5-7,9-10,16H,3-4,8,11H2,1-2H3
InChIKeyQFZIKIVNLSMBDC-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-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 methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 175302214) is methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate is CCCCCOC1(C(=O)OC)C(F)=C(F)C(c2ccccc2)=C(F)C1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QFZIKIVNLSMBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4O3/c1-3-4-8-11-26-19(18(24)25-2)16(22)14(20)13(15(21)17(19)23)12-9-6-5-7-10-12/h5-7,9-10,16H,3-4,8,11H2,1-2H3.
What are the key properties of methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-1-pentoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175302214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).