2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene

C27H36F3NO3 — CID 178040381

IUPAC2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(OC1=C(C)CCCC1)=C(C)C.COc1cc(=O)cc[nH]1
InChIInChI=1S/C21H29F3O.C6H7NO2/c1-6-10-17(14-18(11-7-2)21(22,23)24)20(15(3)4)25-19-13-9-8-12-16(19)5;1-9-6-4-5(8)2-3-7-6/h6,10-11,14H,7-9,12-13H2,1-5H3;2-4H,1H3,(H,7,8)/b10-6-,17-14+,18-11-;
InChIKeyBASYXEMIEFPCNM-LJMQNMKDSA-N
MW479.58 g/mol
LogP7.93
Rot. Bonds7

About 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene

2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene (PubChem CID 178040381) has the molecular formula C27H36F3NO3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene.

Molecular Properties

Compound Name2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene
PubChem CID178040381
Molecular FormulaC27H36F3NO3
Molecular Weight479.58 g/mol
Exact Mass479.26
IUPAC Name2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(OC1=C(C)CCCC1)=C(C)C.COc1cc(=O)cc[nH]1
InChIInChI=1S/C21H29F3O.C6H7NO2/c1-6-10-17(14-18(11-7-2)21(22,23)24)20(15(3)4)25-19-13-9-8-12-16(19)5;1-9-6-4-5(8)2-3-7-6/h6,10-11,14H,7-9,12-13H2,1-5H3;2-4H,1H3,(H,7,8)/b10-6-,17-14+,18-11-;
InChIKeyBASYXEMIEFPCNM-LJMQNMKDSA-N
XLogP7.93
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene?
The IUPAC name of 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene (CID 178040381) is 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene.
What is the SMILES notation for 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene?
The canonical SMILES for 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(OC1=C(C)CCCC1)=C(C)C.COc1cc(=O)cc[nH]1.
What is the InChIKey of 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene?
The InChIKey is BASYXEMIEFPCNM-LJMQNMKDSA-N. The full InChI is InChI=1S/C21H29F3O.C6H7NO2/c1-6-10-17(14-18(11-7-2)21(22,23)24)20(15(3)4)25-19-13-9-8-12-16(19)5;1-9-6-4-5(8)2-3-7-6/h6,10-11,14H,7-9,12-13H2,1-5H3;2-4H,1H3,(H,7,8)/b10-6-,17-14+,18-11-;.
What are the key properties of 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene?
2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene has a molecular weight of 479.58 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1H-pyridin-4-one;1-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohexene is sourced from PubChem (CID 178040381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).