methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate

C26H29FN2O6 — CID 16735515

IUPACmethyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate
SMILESCO/N=C(\F)c1cc(/C(=C\CCCC(=O)OC)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIInChI=1S/C26H29FN2O6/c1-15-11-17(13-20(23(15)33-5)25(27)28-34-6)19(9-7-8-10-22(30)32-4)18-12-16(2)24-21(14-18)29(3)26(31)35-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,28-25-
InChIKeyRRPNHODWRYGGHO-FNNRMLRLSA-N
MW484.52 g/mol
LogP4.81
Rot. Bonds9

About methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate

methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate (PubChem CID 16735515) has the molecular formula C26H29FN2O6 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate
PubChem CID16735515
Molecular FormulaC26H29FN2O6
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Namemethyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate
SMILESCO/N=C(\F)c1cc(/C(=C\CCCC(=O)OC)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIInChI=1S/C26H29FN2O6/c1-15-11-17(13-20(23(15)33-5)25(27)28-34-6)19(9-7-8-10-22(30)32-4)18-12-16(2)24-21(14-18)29(3)26(31)35-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,28-25-
InChIKeyRRPNHODWRYGGHO-FNNRMLRLSA-N
XLogP4.81
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate?
The IUPAC name of methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate (CID 16735515) is methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate.
What is the SMILES notation for methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate?
The canonical SMILES for methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate is CO/N=C(\F)c1cc(/C(=C\CCCC(=O)OC)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC.
What is the InChIKey of methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate?
The InChIKey is RRPNHODWRYGGHO-FNNRMLRLSA-N. The full InChI is InChI=1S/C26H29FN2O6/c1-15-11-17(13-20(23(15)33-5)25(27)28-34-6)19(9-7-8-10-22(30)32-4)18-12-16(2)24-21(14-18)29(3)26(31)35-24/h9,11-14H,7-8,10H2,1-6H3/b19-9+,28-25-.
What are the key properties of methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate?
methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate has a molecular weight of 484.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[(Z)-C-fluoro-N-methoxycarbonimidoyl]-4-methoxy-5-methylphenyl]hex-5-enoate is sourced from PubChem (CID 16735515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).