7-(4-fluorophenoxy)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C23H23F4NO2 — CID 178040796

IUPAC7-(4-fluorophenoxy)-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)C(Oc1ccc(F)cc1)CCC2
InChIInChI=1S/C23H23F4NO2/c1-3-6-15(14-16(7-4-2)23(25,26)27)22-28-19-8-5-9-20(21(19)30-22)29-18-12-10-17(24)11-13-18/h3,6-7,10-14,20H,4-5,8-9H2,1-2H3/b6-3-,15-14+,16-7-
InChIKeyWQPRRIBSJVMYSP-ZZAMVELSSA-N
MW421.43 g/mol
LogP7.13
Rot. Bonds6

About 7-(4-fluorophenoxy)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

7-(4-fluorophenoxy)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 178040796) has the molecular formula C23H23F4NO2 and a molecular weight of 421.43 g/mol. Its IUPAC name is 7-(4-fluorophenoxy)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name7-(4-fluorophenoxy)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID178040796
Molecular FormulaC23H23F4NO2
Molecular Weight421.43 g/mol
Exact Mass421.17
IUPAC Name7-(4-fluorophenoxy)-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)C(Oc1ccc(F)cc1)CCC2
InChIInChI=1S/C23H23F4NO2/c1-3-6-15(14-16(7-4-2)23(25,26)27)22-28-19-8-5-9-20(21(19)30-22)29-18-12-10-17(24)11-13-18/h3,6-7,10-14,20H,4-5,8-9H2,1-2H3/b6-3-,15-14+,16-7-
InChIKeyWQPRRIBSJVMYSP-ZZAMVELSSA-N
XLogP7.13
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 178040046
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
(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
4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline
CID 178040895
2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 178040066
N-methyl-N-pyridin-2-yl-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine
CID 178040632
4-(4-fluorophenoxy)-2-[(3E)-2-methyl-5-(trifluoromethyl)hexa-3,5-dien-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 178040261
N-[(2E,4Z,6Z)-6-ethoxynona-2,4,6-trien-2-yl]-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine
CID 178040644
N-methyl-6-(trifluoromethoxy)pyridin-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 178040663
[5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-3-yl]methanol
CID 22011987
(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,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-N-(5-fluoro-2-pyridinyl)-N-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine
CID 178040897

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenoxy)-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 7-(4-fluorophenoxy)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 178040796) is 7-(4-fluorophenoxy)-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 7-(4-fluorophenoxy)-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 7-(4-fluorophenoxy)-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)C(Oc1ccc(F)cc1)CCC2.
What is the InChIKey of 7-(4-fluorophenoxy)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is WQPRRIBSJVMYSP-ZZAMVELSSA-N. The full InChI is InChI=1S/C23H23F4NO2/c1-3-6-15(14-16(7-4-2)23(25,26)27)22-28-19-8-5-9-20(21(19)30-22)29-18-12-10-17(24)11-13-18/h3,6-7,10-14,20H,4-5,8-9H2,1-2H3/b6-3-,15-14+,16-7-.
What are the key properties of 7-(4-fluorophenoxy)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
7-(4-fluorophenoxy)-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 421.43 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenoxy)-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 178040796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).