7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid

C25H27F2NO3 — CID 85065356

IUPAC7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)c1cc(-c2ccccc2)cc(N(C)C)c1OCC(F)F)=CC(=O)O
InChIInChI=1S/C25H27F2NO3/c1-17(13-24(29)30)9-8-10-18(2)21-14-20(19-11-6-5-7-12-19)15-22(28(3)4)25(21)31-16-23(26)27/h5-15,23H,16H2,1-4H3,(H,29,30)
InChIKeyKULCULQSVFICBD-UHFFFAOYSA-N
MW427.49 g/mol
LogP6.05
Rot. Bonds9

About 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid

7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 85065356) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid
PubChem CID85065356
Molecular FormulaC25H27F2NO3
Molecular Weight427.49 g/mol
Exact Mass427.20
IUPAC Name7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)c1cc(-c2ccccc2)cc(N(C)C)c1OCC(F)F)=CC(=O)O
InChIInChI=1S/C25H27F2NO3/c1-17(13-24(29)30)9-8-10-18(2)21-14-20(19-11-6-5-7-12-19)15-22(28(3)4)25(21)31-16-23(26)27/h5-15,23H,16H2,1-4H3,(H,29,30)
InChIKeyKULCULQSVFICBD-UHFFFAOYSA-N
XLogP6.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid (CID 85065356) is 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid is CC(C=CC=C(C)c1cc(-c2ccccc2)cc(N(C)C)c1OCC(F)F)=CC(=O)O.
What is the InChIKey of 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is KULCULQSVFICBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-17(13-24(29)30)9-8-10-18(2)21-14-20(19-11-6-5-7-12-19)15-22(28(3)4)25(21)31-16-23(26)27/h5-15,23H,16H2,1-4H3,(H,29,30).
What are the key properties of 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid?
7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 427.49 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,2-difluoroethoxy)-3-(dimethylamino)-5-phenylphenyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 85065356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).