(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid

C25H28F3NO3 — CID 10906425

IUPAC(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIInChI=1S/C25H28F3NO3/c1-15(2)19-11-20(16(3)4)24(32-14-25(26,27)28)21(12-19)22-13-29-9-8-18(22)7-6-17(5)10-23(30)31/h6-13,15-16H,14H2,1-5H3,(H,30,31)/b7-6+,17-10+
InChIKeyIJKIEQVMZRPXJB-HKHMFKSASA-N
MW447.50 g/mol
LogP6.98
Rot. Bonds8

About (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 10906425) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
PubChem CID10906425
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIInChI=1S/C25H28F3NO3/c1-15(2)19-11-20(16(3)4)24(32-14-25(26,27)28)21(12-19)22-13-29-9-8-18(22)7-6-17(5)10-23(30)31/h6-13,15-16H,14H2,1-5H3,(H,30,31)/b7-6+,17-10+
InChIKeyIJKIEQVMZRPXJB-HKHMFKSASA-N
XLogP6.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.98
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 (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid (CID 10906425) is (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid is CC(/C=C/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is IJKIEQVMZRPXJB-HKHMFKSASA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-15(2)19-11-20(16(3)4)24(32-14-25(26,27)28)21(12-19)22-13-29-9-8-18(22)7-6-17(5)10-23(30)31/h6-13,15-16H,14H2,1-5H3,(H,30,31)/b7-6+,17-10+.
What are the key properties of (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 447.50 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 10906425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).