(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine

C23H30F3N3O — CID 135295117

IUPAC(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine
SMILESC=C(C)/C=C(\C=N\C(=C/C(C)C)c1cnn(CC(F)(F)F)c1)C(/C(=C)C)=C(\C)OC
InChIInChI=1S/C23H30F3N3O/c1-15(2)9-19(22(17(5)6)18(7)30-8)11-27-21(10-16(3)4)20-12-28-29(13-20)14-23(24,25)26/h9-13,16H,1,5,14H2,2-4,6-8H3/b19-9+,21-10-,22-18+,27-11+
InChIKeyAPECXRRLKMWKTH-XIYAVSMYSA-N
MW421.51 g/mol
LogP6.51
Rot. Bonds9

About (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine

(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine (PubChem CID 135295117) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine
PubChem CID135295117
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine
SMILESC=C(C)/C=C(\C=N\C(=C/C(C)C)c1cnn(CC(F)(F)F)c1)C(/C(=C)C)=C(\C)OC
InChIInChI=1S/C23H30F3N3O/c1-15(2)9-19(22(17(5)6)18(7)30-8)11-27-21(10-16(3)4)20-12-28-29(13-20)14-23(24,25)26/h9-13,16H,1,5,14H2,2-4,6-8H3/b19-9+,21-10-,22-18+,27-11+
InChIKeyAPECXRRLKMWKTH-XIYAVSMYSA-N
XLogP6.51
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine?
The IUPAC name of (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine (CID 135295117) is (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine is C=C(C)/C=C(\C=N\C(=C/C(C)C)c1cnn(CC(F)(F)F)c1)C(/C(=C)C)=C(\C)OC.
What is the InChIKey of (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine?
The InChIKey is APECXRRLKMWKTH-XIYAVSMYSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-15(2)9-19(22(17(5)6)18(7)30-8)11-27-21(10-16(3)4)20-12-28-29(13-20)14-23(24,25)26/h9-13,16H,1,5,14H2,2-4,6-8H3/b19-9+,21-10-,22-18+,27-11+.
What are the key properties of (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine?
(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine has a molecular weight of 421.51 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine is sourced from PubChem (CID 135295117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).