[4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

C37H40F2O9 — CID 88957938

IUPAC[4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
SMILESC=COC(CCC)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCC)OCC4CCC5OC5C4)cc3F)cc2)c(F)c1
InChIInChI=1S/C37H40F2O9/c1-4-7-34(42-6-3)44-26-14-16-28(30(38)20-26)36(40)46-24-10-12-25(13-11-24)47-37(41)29-17-15-27(21-31(29)39)45-35(8-5-2)43-22-23-9-18-32-33(19-23)48-32/h6,10-17,20-21,23,32-35H,3-5,7-9,18-19,22H2,1-2H3
InChIKeyWZVWNDLCZDKTNJ-UHFFFAOYSA-N
MW666.71 g/mol
LogP8.16
Rot. Bonds17

About [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

[4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (PubChem CID 88957938) has the molecular formula C37H40F2O9 and a molecular weight of 666.71 g/mol. Its IUPAC name is [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
PubChem CID88957938
Molecular FormulaC37H40F2O9
Molecular Weight666.71 g/mol
Exact Mass666.26
IUPAC Name[4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
SMILESC=COC(CCC)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCC)OCC4CCC5OC5C4)cc3F)cc2)c(F)c1
InChIInChI=1S/C37H40F2O9/c1-4-7-34(42-6-3)44-26-14-16-28(30(38)20-26)36(40)46-24-10-12-25(13-11-24)47-37(41)29-17-15-27(21-31(29)39)45-35(8-5-2)43-22-23-9-18-32-33(19-23)48-32/h6,10-17,20-21,23,32-35H,3-5,7-9,18-19,22H2,1-2H3
InChIKeyWZVWNDLCZDKTNJ-UHFFFAOYSA-N
XLogP8.16
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
CID 88957934
[7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
CID 88957940
[4-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]phenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 88894222
[6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 88957932
[9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate
CID 88957882
[2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate
CID 88894152
[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate
CID 88957994
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708658
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate
CID 162555838

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The IUPAC name of [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (CID 88957938) is [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is C=COC(CCC)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCC)OCC4CCC5OC5C4)cc3F)cc2)c(F)c1.
What is the InChIKey of [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The InChIKey is WZVWNDLCZDKTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2O9/c1-4-7-34(42-6-3)44-26-14-16-28(30(38)20-26)36(40)46-24-10-12-25(13-11-24)47-37(41)29-17-15-27(21-31(29)39)45-35(8-5-2)43-22-23-9-18-32-33(19-23)48-32/h6,10-17,20-21,23,32-35H,3-5,7-9,18-19,22H2,1-2H3.
What are the key properties of [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
[4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate has a molecular weight of 666.71 g/mol, XLogP of 8.16, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 88957938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).