2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C26H29F2NO — CID 178040597

IUPAC2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C(F)\C(=C/C(=C/CC)C1CC1)c1nc2c(o1)CCCC2Cc1ccc(F)cc1
InChIInChI=1S/C26H29F2NO/c1-3-6-19(18-11-12-18)16-22(23(28)4-2)26-29-25-20(7-5-8-24(25)30-26)15-17-9-13-21(27)14-10-17/h4,6,9-10,13-14,16,18,20H,3,5,7-8,11-12,15H2,1-2H3/b19-6-,22-16+,23-4+
InChIKeyZTVJPRBKTGMGQK-BIYGSCCNSA-N
MW409.52 g/mol
LogP7.48
Rot. Bonds7

About 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 178040597) has the molecular formula C26H29F2NO and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID178040597
Molecular FormulaC26H29F2NO
Molecular Weight409.52 g/mol
Exact Mass409.22
IUPAC Name2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C(F)\C(=C/C(=C/CC)C1CC1)c1nc2c(o1)CCCC2Cc1ccc(F)cc1
InChIInChI=1S/C26H29F2NO/c1-3-6-19(18-11-12-18)16-22(23(28)4-2)26-29-25-20(7-5-8-24(25)30-26)15-17-9-13-21(27)14-10-17/h4,6,9-10,13-14,16,18,20H,3,5,7-8,11-12,15H2,1-2H3/b19-6-,22-16+,23-4+
InChIKeyZTVJPRBKTGMGQK-BIYGSCCNSA-N
XLogP7.48
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole with MolForge

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Related Compounds

4-phenyl-2-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1,3-oxazole
CID 135030030
4-Cyclohexyl-5-(3-fluorophenyl)-2-methyloxazole
CID 10901338
4-Cyclohexyl-2-ethyl-5-(3-fluorophenyl)-1,3-oxazole
CID 11129474
5-(3-Fluorophenyl)-4-(4-fluorophenyl)-2-methyl-1,3-oxazole
CID 11747670
4-Cyclohexyl-5-(2-fluoro-3-methylphenyl)-2-methyl-1,3-oxazole
CID 18738352
4-Cyclohexyl-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-oxazole
CID 18738353
2-Ethyl-4-(3-fluorophenyl)-5-phenyl-1,3-oxazole
CID 53855261
2-Benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076905
6-(3-Fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076952
4-Cyclohexyl-5-(3,5-difluoro-4-methylphenyl)-2-methyl-1,3-oxazole
CID 59907286
5-(3-Fluoro-4-methylphenyl)-4-(4-fluorophenyl)-2-methyl-1,3-oxazole
CID 59907287
2-(1,2-Dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 70216292

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 178040597) is 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is C/C=C(F)\C(=C/C(=C/CC)C1CC1)c1nc2c(o1)CCCC2Cc1ccc(F)cc1.
What is the InChIKey of 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is ZTVJPRBKTGMGQK-BIYGSCCNSA-N. The full InChI is InChI=1S/C26H29F2NO/c1-3-6-19(18-11-12-18)16-22(23(28)4-2)26-29-25-20(7-5-8-24(25)30-26)15-17-9-13-21(27)14-10-17/h4,6,9-10,13-14,16,18,20H,3,5,7-8,11-12,15H2,1-2H3/b19-6-,22-16+,23-4+.
What are the key properties of 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 409.52 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 178040597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).