2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid

C27H28FNO5 — CID 67857753

IUPAC2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
SMILESN#Cc1ccc(COCC2C3CC(c4ccc(F)cc4)(CO3)C2C/C=C\COCC(=O)O)cc1
InChIInChI=1S/C27H28FNO5/c28-22-10-8-21(9-11-22)27-13-25(34-18-27)23(24(27)3-1-2-12-32-17-26(30)31)16-33-15-20-6-4-19(14-29)5-7-20/h1-2,4-11,23-25H,3,12-13,15-18H2,(H,30,31)/b2-1-
InChIKeyVGCJQAQYZBAORW-UPHRSURJSA-N
MW465.52 g/mol
LogP4.23
Rot. Bonds11

About 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid

2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid (PubChem CID 67857753) has the molecular formula C27H28FNO5 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
PubChem CID67857753
Molecular FormulaC27H28FNO5
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC Name2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
SMILESN#Cc1ccc(COCC2C3CC(c4ccc(F)cc4)(CO3)C2C/C=C\COCC(=O)O)cc1
InChIInChI=1S/C27H28FNO5/c28-22-10-8-21(9-11-22)27-13-25(34-18-27)23(24(27)3-1-2-12-32-17-26(30)31)16-33-15-20-6-4-19(14-29)5-7-20/h1-2,4-11,23-25H,3,12-13,15-18H2,(H,30,31)/b2-1-
InChIKeyVGCJQAQYZBAORW-UPHRSURJSA-N
XLogP4.23
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid (CID 67857753) is 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid is N#Cc1ccc(COCC2C3CC(c4ccc(F)cc4)(CO3)C2C/C=C\COCC(=O)O)cc1.
What is the InChIKey of 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The InChIKey is VGCJQAQYZBAORW-UPHRSURJSA-N. The full InChI is InChI=1S/C27H28FNO5/c28-22-10-8-21(9-11-22)27-13-25(34-18-27)23(24(27)3-1-2-12-32-17-26(30)31)16-33-15-20-6-4-19(14-29)5-7-20/h1-2,4-11,23-25H,3,12-13,15-18H2,(H,30,31)/b2-1-.
What are the key properties of 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid has a molecular weight of 465.52 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 67857753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).