2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane

C42H56F3NO — CID 143773543

IUPAC2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane
SMILESC.C=C(C)/C(C)=C(\C1=CC=CCC1=O)c1cc(C(F)(F)F)c(C)cc1C.C=C(C)CC.CCC.CCc1cc2ccccc2nc1C
InChIInChI=1S/C21H21F3O.C12H13N.C5H10.C3H8.CH4/c1-12(2)15(5)20(16-8-6-7-9-19(16)25)17-11-18(21(22,23)24)14(4)10-13(17)3;1-3-10-8-11-6-4-5-7-12(11)13-9(10)2;1-4-5(2)3;1-3-2;/h6-8,10-11H,1,9H2,2-5H3;4-8H,3H2,1-2H3;2,4H2,1,3H3;3H2,1-2H3;1H4/b20-15+;;;;
InChIKeyLDRZRDXJBLCNHQ-WTJIMVHXSA-N
MW647.91 g/mol
LogP13.26
Rot. Bonds5

About 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane

2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane (PubChem CID 143773543) has the molecular formula C42H56F3NO and a molecular weight of 647.91 g/mol. Its IUPAC name is 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane.

Molecular Properties

Compound Name2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane
PubChem CID143773543
Molecular FormulaC42H56F3NO
Molecular Weight647.91 g/mol
Exact Mass647.43
IUPAC Name2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane
SMILESC.C=C(C)/C(C)=C(\C1=CC=CCC1=O)c1cc(C(F)(F)F)c(C)cc1C.C=C(C)CC.CCC.CCc1cc2ccccc2nc1C
InChIInChI=1S/C21H21F3O.C12H13N.C5H10.C3H8.CH4/c1-12(2)15(5)20(16-8-6-7-9-19(16)25)17-11-18(21(22,23)24)14(4)10-13(17)3;1-3-10-8-11-6-4-5-7-12(11)13-9(10)2;1-4-5(2)3;1-3-2;/h6-8,10-11H,1,9H2,2-5H3;4-8H,3H2,1-2H3;2,4H2,1,3H3;3H2,1-2H3;1H4/b20-15+;;;;
InChIKeyLDRZRDXJBLCNHQ-WTJIMVHXSA-N
XLogP13.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.91
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane with MolForge

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Related Compounds

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CID 10542407

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane?
The IUPAC name of 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane (CID 143773543) is 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane.
What is the SMILES notation for 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane?
The canonical SMILES for 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane is C.C=C(C)/C(C)=C(\C1=CC=CCC1=O)c1cc(C(F)(F)F)c(C)cc1C.C=C(C)CC.CCC.CCc1cc2ccccc2nc1C.
What is the InChIKey of 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane?
The InChIKey is LDRZRDXJBLCNHQ-WTJIMVHXSA-N. The full InChI is InChI=1S/C21H21F3O.C12H13N.C5H10.C3H8.CH4/c1-12(2)15(5)20(16-8-6-7-9-19(16)25)17-11-18(21(22,23)24)14(4)10-13(17)3;1-3-10-8-11-6-4-5-7-12(11)13-9(10)2;1-4-5(2)3;1-3-2;/h6-8,10-11H,1,9H2,2-5H3;4-8H,3H2,1-2H3;2,4H2,1,3H3;3H2,1-2H3;1H4/b20-15+;;;;.
What are the key properties of 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane?
2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane has a molecular weight of 647.91 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane is sourced from PubChem (CID 143773543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).