2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid

C30H37FO6 — CID 23352464

IUPAC2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
SMILESCOc1cc(C(C)C)c(/C=C/C2CC(CC(=O)O)OC3(CCCCC3)O2)c(-c2ccc(F)cc2)c1OC
InChIInChI=1S/C30H37FO6/c1-19(2)25-18-26(34-3)29(35-4)28(20-8-10-21(31)11-9-20)24(25)13-12-22-16-23(17-27(32)33)37-30(36-22)14-6-5-7-15-30/h8-13,18-19,22-23H,5-7,14-17H2,1-4H3,(H,32,33)/b13-12+
InChIKeyRSBMYJXUTZTFFR-OUKQBFOZSA-N
MW512.62 g/mol
LogP6.96
Rot. Bonds8

About 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid

2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid (PubChem CID 23352464) has the molecular formula C30H37FO6 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
PubChem CID23352464
Molecular FormulaC30H37FO6
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
SMILESCOc1cc(C(C)C)c(/C=C/C2CC(CC(=O)O)OC3(CCCCC3)O2)c(-c2ccc(F)cc2)c1OC
InChIInChI=1S/C30H37FO6/c1-19(2)25-18-26(34-3)29(35-4)28(20-8-10-21(31)11-9-20)24(25)13-12-22-16-23(17-27(32)33)37-30(36-22)14-6-5-7-15-30/h8-13,18-19,22-23H,5-7,14-17H2,1-4H3,(H,32,33)/b13-12+
InChIKeyRSBMYJXUTZTFFR-OUKQBFOZSA-N
XLogP6.96
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The IUPAC name of 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid (CID 23352464) is 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid is COc1cc(C(C)C)c(/C=C/C2CC(CC(=O)O)OC3(CCCCC3)O2)c(-c2ccc(F)cc2)c1OC.
What is the InChIKey of 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The InChIKey is RSBMYJXUTZTFFR-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H37FO6/c1-19(2)25-18-26(34-3)29(35-4)28(20-8-10-21(31)11-9-20)24(25)13-12-22-16-23(17-27(32)33)37-30(36-22)14-6-5-7-15-30/h8-13,18-19,22-23H,5-7,14-17H2,1-4H3,(H,32,33)/b13-12+.
What are the key properties of 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid?
2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid has a molecular weight of 512.62 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid is sourced from PubChem (CID 23352464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).