tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate

C26H35FO3 — CID 130457741

IUPACtert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CC3CC4CCC2C(C4)C3)cc1F
InChIInChI=1S/C26H35FO3/c1-26(2,3)30-25(28)22-12-21(17-5-6-17)24(13-23(22)27)29-14-19-11-16-8-15-4-7-20(19)18(9-15)10-16/h12-13,15-20H,4-11,14H2,1-3H3
InChIKeyRJWOWWIDTVECKQ-UHFFFAOYSA-N
MW414.56 g/mol
LogP6.50
Rot. Bonds5

About tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate

tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate (PubChem CID 130457741) has the molecular formula C26H35FO3 and a molecular weight of 414.56 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
PubChem CID130457741
Molecular FormulaC26H35FO3
Molecular Weight414.56 g/mol
Exact Mass414.26
IUPAC Nametert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CC3CC4CCC2C(C4)C3)cc1F
InChIInChI=1S/C26H35FO3/c1-26(2,3)30-25(28)22-12-21(17-5-6-17)24(13-23(22)27)29-14-19-11-16-8-15-4-7-20(19)18(9-15)10-16/h12-13,15-20H,4-11,14H2,1-3H3
InChIKeyRJWOWWIDTVECKQ-UHFFFAOYSA-N
XLogP6.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate (CID 130457741) is tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CC3CC4CCC2C(C4)C3)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate?
The InChIKey is RJWOWWIDTVECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO3/c1-26(2,3)30-25(28)22-12-21(17-5-6-17)24(13-23(22)27)29-14-19-11-16-8-15-4-7-20(19)18(9-15)10-16/h12-13,15-20H,4-11,14H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate?
tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate has a molecular weight of 414.56 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate is sourced from PubChem (CID 130457741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).