(4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate

C21H27F3O4 — CID 118316591

IUPAC(4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate
SMILESCCCCOc1ccc(OC(=O)C2CCC(/C=C(\F)CCC)OC2)c(F)c1F
InChIInChI=1S/C21H27F3O4/c1-3-5-11-26-17-9-10-18(20(24)19(17)23)28-21(25)14-7-8-16(27-13-14)12-15(22)6-4-2/h9-10,12,14,16H,3-8,11,13H2,1-2H3/b15-12-
InChIKeyPJEZZTJZSHLAHI-QINSGFPZSA-N
MW400.44 g/mol
LogP5.50
Rot. Bonds9

About (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate

(4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate (PubChem CID 118316591) has the molecular formula C21H27F3O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate.

Molecular Properties

Compound Name(4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate
PubChem CID118316591
Molecular FormulaC21H27F3O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name(4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate
SMILESCCCCOc1ccc(OC(=O)C2CCC(/C=C(\F)CCC)OC2)c(F)c1F
InChIInChI=1S/C21H27F3O4/c1-3-5-11-26-17-9-10-18(20(24)19(17)23)28-21(25)14-7-8-16(27-13-14)12-15(22)6-4-2/h9-10,12,14,16H,3-8,11,13H2,1-2H3/b15-12-
InChIKeyPJEZZTJZSHLAHI-QINSGFPZSA-N
XLogP5.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(2,3-difluoro-4-heptoxyphenyl) 4-[(Z)-9-fluoronon-1-enyl]cyclohexane-1-carboxylate
CID 118316592
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 89178196
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate
CID 118316588
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 143777057
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate
CID 88856433
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate?
The IUPAC name of (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate (CID 118316591) is (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate.
What is the SMILES notation for (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate?
The canonical SMILES for (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate is CCCCOc1ccc(OC(=O)C2CCC(/C=C(\F)CCC)OC2)c(F)c1F.
What is the InChIKey of (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate?
The InChIKey is PJEZZTJZSHLAHI-QINSGFPZSA-N. The full InChI is InChI=1S/C21H27F3O4/c1-3-5-11-26-17-9-10-18(20(24)19(17)23)28-21(25)14-7-8-16(27-13-14)12-15(22)6-4-2/h9-10,12,14,16H,3-8,11,13H2,1-2H3/b15-12-.
What are the key properties of (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate?
(4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate is sourced from PubChem (CID 118316591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).