(3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol

C25H24F3N3O2 — CID 142127687

IUPAC(3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol
SMILESC=C/C=C(O)/C(C)=C/C(=C)NC1=NC(c2ccccc2OC(F)(F)F)Nc2c(C)cccc21
InChIInChI=1S/C25H24F3N3O2/c1-5-9-20(32)16(3)14-17(4)29-24-19-12-8-10-15(2)22(19)30-23(31-24)18-11-6-7-13-21(18)33-25(26,27)28/h5-14,23,30,32H,1,4H2,2-3H3,(H,29,31)/b16-14+,20-9-
InChIKeyGVBQPMPHMOLSOX-LCFRXKBPSA-N
MW455.48 g/mol
LogP6.44
Rot. Bonds6

About (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol

(3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol (PubChem CID 142127687) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol.

Molecular Properties

Compound Name(3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol
PubChem CID142127687
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name(3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol
SMILESC=C/C=C(O)/C(C)=C/C(=C)NC1=NC(c2ccccc2OC(F)(F)F)Nc2c(C)cccc21
InChIInChI=1S/C25H24F3N3O2/c1-5-9-20(32)16(3)14-17(4)29-24-19-12-8-10-15(2)22(19)30-23(31-24)18-11-6-7-13-21(18)33-25(26,27)28/h5-14,23,30,32H,1,4H2,2-3H3,(H,29,31)/b16-14+,20-9-
InChIKeyGVBQPMPHMOLSOX-LCFRXKBPSA-N
XLogP6.44
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol with MolForge

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Related Compounds

8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane
CID 142128297
1-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)benzene
CID 137454109
4-[2-(trifluoromethoxy)phenyl]piperidine
CID 58808055
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
4-[2-(trifluoromethoxy)phenyl]azepane
CID 83262241
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]benzaldehyde
CID 172876941
1-chloro-2-methyl-4-[2-(trifluoromethoxy)phenyl]benzene
CID 134627988
2-(4-methylphenyl)-1,3-bis(trifluoromethoxy)benzene
CID 87191314
N-[(3Z)-penta-1,3-dien-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine;pentan-1-amine
CID 142127831

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol?
The IUPAC name of (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol (CID 142127687) is (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol.
What is the SMILES notation for (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol?
The canonical SMILES for (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol is C=C/C=C(O)/C(C)=C/C(=C)NC1=NC(c2ccccc2OC(F)(F)F)Nc2c(C)cccc21.
What is the InChIKey of (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol?
The InChIKey is GVBQPMPHMOLSOX-LCFRXKBPSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-5-9-20(32)16(3)14-17(4)29-24-19-12-8-10-15(2)22(19)30-23(31-24)18-11-6-7-13-21(18)33-25(26,27)28/h5-14,23,30,32H,1,4H2,2-3H3,(H,29,31)/b16-14+,20-9-.
What are the key properties of (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol?
(3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol has a molecular weight of 455.48 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-methyl-7-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-yl]amino]octa-1,3,5,7-tetraen-4-ol is sourced from PubChem (CID 142127687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).