2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C23H27F3N2O3 — CID 178040375

IUPAC2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.COc1cc(=O)cc[nH]1
InChIInChI=1S/C17H20F3NO.C6H7NO2/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;1-9-6-4-5(8)2-3-7-6/h3,7-8,11H,4-6,9-10H2,1-2H3;2-4H,1H3,(H,7,8)/b7-3-,12-11+,13-8-;
InChIKeyMFNHKMNTWXQWRX-OVHXEYJRSA-N
MW436.47 g/mol
LogP5.80
Rot. Bonds5

About 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 178040375) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID178040375
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.COc1cc(=O)cc[nH]1
InChIInChI=1S/C17H20F3NO.C6H7NO2/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;1-9-6-4-5(8)2-3-7-6/h3,7-8,11H,4-6,9-10H2,1-2H3;2-4H,1H3,(H,7,8)/b7-3-,12-11+,13-8-;
InChIKeyMFNHKMNTWXQWRX-OVHXEYJRSA-N
XLogP5.80
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole with MolForge

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Related Compounds

2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 178040477
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
(4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
CID 178040885
(2E,4Z,6Z)-6-(trifluoromethyl)deca-2,4,6-trien-2-ol;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 178040823
2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 178040173
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
6-ethyl-3,5-dimethoxypyridine-2-carboxylic acid
CID 90819541
1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110825865
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
3-(4-ethoxy-3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3350195
3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
CID 134621964
N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-3,4-dimethoxybenzamide
CID 5239068

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 178040375) is 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.COc1cc(=O)cc[nH]1.
What is the InChIKey of 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is MFNHKMNTWXQWRX-OVHXEYJRSA-N. The full InChI is InChI=1S/C17H20F3NO.C6H7NO2/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;1-9-6-4-5(8)2-3-7-6/h3,7-8,11H,4-6,9-10H2,1-2H3;2-4H,1H3,(H,7,8)/b7-3-,12-11+,13-8-;.
What are the key properties of 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 436.47 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 178040375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).