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

C17H21F3NOP — CID 178040886

IUPAC[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
SMILESC/C=C(P)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2
InChIInChI=1S/C17H21F3NOP/c1-3-7-11(17(18,19)20)10-12(15(23)4-2)16-21-13-8-5-6-9-14(13)22-16/h4,7,10H,3,5-6,8-9,23H2,1-2H3/b11-7-,12-10+,15-4+
InChIKeyRDNDJHOMUJSUMJ-VZZMKBSESA-N
MW343.33 g/mol
LogP5.61
Rot. Bonds4

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

[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane (PubChem CID 178040886) has the molecular formula C17H21F3NOP and a molecular weight of 343.33 g/mol. Its IUPAC name is [(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane.

Molecular Properties

Compound Name[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
PubChem CID178040886
Molecular FormulaC17H21F3NOP
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
SMILESC/C=C(P)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2
InChIInChI=1S/C17H21F3NOP/c1-3-7-11(17(18,19)20)10-12(15(23)4-2)16-21-13-8-5-6-9-14(13)22-16/h4,7,10H,3,5-6,8-9,23H2,1-2H3/b11-7-,12-10+,15-4+
InChIKeyRDNDJHOMUJSUMJ-VZZMKBSESA-N
XLogP5.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051575
(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051651
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
(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040557
4-Ethyl-2-(4-fluorocyclohepta-1,3-dien-1-yl)-5-methyl-1,3-oxazole
CID 142936155
(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine
CID 177051349
(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051577
2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040105
2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040376
5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole
CID 134580646
4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole
CID 142839575

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane?
The IUPAC name of [(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 178040886) is [(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane.
What is the SMILES notation for [(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane?
The canonical SMILES for [(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane is C/C=C(P)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.
What is the InChIKey of [(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane?
The InChIKey is RDNDJHOMUJSUMJ-VZZMKBSESA-N. The full InChI is InChI=1S/C17H21F3NOP/c1-3-7-11(17(18,19)20)10-12(15(23)4-2)16-21-13-8-5-6-9-14(13)22-16/h4,7,10H,3,5-6,8-9,23H2,1-2H3/b11-7-,12-10+,15-4+.
What are the key properties of [(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane?
[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane has a molecular weight of 343.33 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane is sourced from PubChem (CID 178040886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).