(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid

C26H27F3O3 — CID 10003577

IUPAC(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIInChI=1S/C26H27F3O3/c1-16(2)21-13-19(20-10-5-6-11-23(20)27)14-22(26(21)32-15-24(28)29)18(4)9-7-8-17(3)12-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b8-7+,17-12+,18-9-
InChIKeyPHZXUKHBCDQECD-PVINZEOUSA-N
MW444.49 g/mol
LogP7.25
Rot. Bonds9

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

(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 10003577) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
PubChem CID10003577
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIInChI=1S/C26H27F3O3/c1-16(2)21-13-19(20-10-5-6-11-23(20)27)14-22(26(21)32-15-24(28)29)18(4)9-7-8-17(3)12-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b8-7+,17-12+,18-9-
InChIKeyPHZXUKHBCDQECD-PVINZEOUSA-N
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 57.25
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)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid (CID 10003577) is (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid is C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F.
What is the InChIKey of (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is PHZXUKHBCDQECD-PVINZEOUSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-16(2)21-13-19(20-10-5-6-11-23(20)27)14-22(26(21)32-15-24(28)29)18(4)9-7-8-17(3)12-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b8-7+,17-12+,18-9-.
What are the key properties of (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 444.49 g/mol, XLogP of 7.25, 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)-5-(2-fluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10003577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).