(3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol

C30H30F3NO2 — CID 89318887

IUPAC(3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol
SMILESC=CCc1cc(/C=C/C(=C)O)ccc1OC(CCCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H30F3NO2/c1-4-6-11-29(36-28-19-14-22(13-12-21(3)35)20-24(28)8-5-2)27-10-7-9-26(34-27)23-15-17-25(18-16-23)30(31,32)33/h5,7,9-10,12-20,29,35H,2-4,6,8,11H2,1H3/b13-12+
InChIKeyRYFBMLAWMYZJNP-OUKQBFOZSA-N
MW493.57 g/mol
LogP8.89
Rot. Bonds11

About (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol

(3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol (PubChem CID 89318887) has the molecular formula C30H30F3NO2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol
PubChem CID89318887
Molecular FormulaC30H30F3NO2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name(3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol
SMILESC=CCc1cc(/C=C/C(=C)O)ccc1OC(CCCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H30F3NO2/c1-4-6-11-29(36-28-19-14-22(13-12-21(3)35)20-24(28)8-5-2)27-10-7-9-26(34-27)23-15-17-25(18-16-23)30(31,32)33/h5,7,9-10,12-20,29,35H,2-4,6,8,11H2,1H3/b13-12+
InChIKeyRYFBMLAWMYZJNP-OUKQBFOZSA-N
XLogP8.89
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol?
The IUPAC name of (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol (CID 89318887) is (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol.
What is the SMILES notation for (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol?
The canonical SMILES for (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol is C=CCc1cc(/C=C/C(=C)O)ccc1OC(CCCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol?
The InChIKey is RYFBMLAWMYZJNP-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H30F3NO2/c1-4-6-11-29(36-28-19-14-22(13-12-21(3)35)20-24(28)8-5-2)27-10-7-9-26(34-27)23-15-17-25(18-16-23)30(31,32)33/h5,7,9-10,12-20,29,35H,2-4,6,8,11H2,1H3/b13-12+.
What are the key properties of (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol?
(3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol has a molecular weight of 493.57 g/mol, XLogP of 8.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[3-prop-2-enyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]buta-1,3-dien-2-ol is sourced from PubChem (CID 89318887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).