(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid

C23H30F2O3 — CID 10249942

IUPAC(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)F
InChIInChI=1S/C23H30F2O3/c1-14(2)18-11-19(15(3)4)23(28-13-21(24)25)20(12-18)17(6)9-7-8-16(5)10-22(26)27/h7-12,14-15,21H,13H2,1-6H3,(H,26,27)/b8-7+,16-10+,17-9-
InChIKeyRGYLMMOLYCYTKC-BZIVGMQQSA-N
MW392.49 g/mol
LogP6.57
Rot. Bonds9

About (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid

(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 10249942) has the molecular formula C23H30F2O3 and a molecular weight of 392.49 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
PubChem CID10249942
Molecular FormulaC23H30F2O3
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)F
InChIInChI=1S/C23H30F2O3/c1-14(2)18-11-19(15(3)4)23(28-13-21(24)25)20(12-18)17(6)9-7-8-16(5)10-22(26)27/h7-12,14-15,21H,13H2,1-6H3,(H,26,27)/b8-7+,16-10+,17-9-
InChIKeyRGYLMMOLYCYTKC-BZIVGMQQSA-N
XLogP6.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid (CID 10249942) is (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid is C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)F.
What is the InChIKey of (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is RGYLMMOLYCYTKC-BZIVGMQQSA-N. The full InChI is InChI=1S/C23H30F2O3/c1-14(2)18-11-19(15(3)4)23(28-13-21(24)25)20(12-18)17(6)9-7-8-16(5)10-22(26)27/h7-12,14-15,21H,13H2,1-6H3,(H,26,27)/b8-7+,16-10+,17-9-.
What are the key properties of (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 392.49 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10249942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).