5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal

C24H17F6N2O3+ — CID 123369345

IUPAC5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
SMILESO=CC=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cc[n+](-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16F6N2O3/c25-23(26,27)34-21-5-1-19(2-6-21)31-13-9-17(12-16-33)18-10-14-32(15-11-18)20-3-7-22(8-4-20)35-24(28,29)30/h1-16H/p+1
InChIKeyLTPYXJZMPVJDSG-UHFFFAOYSA-O
MW495.40 g/mol
LogP5.97
Rot. Bonds8

About 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal

5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal (PubChem CID 123369345) has the molecular formula C24H17F6N2O3+ and a molecular weight of 495.40 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
PubChem CID123369345
Molecular FormulaC24H17F6N2O3+
Molecular Weight495.40 g/mol
Exact Mass495.11
IUPAC Name5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
SMILESO=CC=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cc[n+](-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16F6N2O3/c25-23(26,27)34-21-5-1-19(2-6-21)31-13-9-17(12-16-33)18-10-14-32(15-11-18)20-3-7-22(8-4-20)35-24(28,29)30/h1-16H/p+1
InChIKeyLTPYXJZMPVJDSG-UHFFFAOYSA-O
XLogP5.97
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal?
The IUPAC name of 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal (CID 123369345) is 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal.
What is the SMILES notation for 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal?
The canonical SMILES for 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal is O=CC=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cc[n+](-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal?
The InChIKey is LTPYXJZMPVJDSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H16F6N2O3/c25-23(26,27)34-21-5-1-19(2-6-21)31-13-9-17(12-16-33)18-10-14-32(15-11-18)20-3-7-22(8-4-20)35-24(28,29)30/h1-16H/p+1.
What are the key properties of 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal?
5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal has a molecular weight of 495.40 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)anilino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal is sourced from PubChem (CID 123369345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).