1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol

C27H34FNO6 — CID 59441474

IUPAC1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(C)(O)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C27H34FNO6/c1-6-33-24-23(31-4)18(2)34-26(25(24)32-5)35-29-17-21-11-9-19(10-12-21)7-8-20-13-15-22(16-14-20)27(3,28)30/h7-18,23-26,30H,6H2,1-5H3/b8-7+,29-17+/t18-,23-,24+,25+,26-,27?/m0/s1
InChIKeyPGAWSAHUHAYFFN-TWXPEMTISA-N
MW487.57 g/mol
LogP4.52
Rot. Bonds10

About 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol

1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol (PubChem CID 59441474) has the molecular formula C27H34FNO6 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol
PubChem CID59441474
Molecular FormulaC27H34FNO6
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(C)(O)F)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C27H34FNO6/c1-6-33-24-23(31-4)18(2)34-26(25(24)32-5)35-29-17-21-11-9-19(10-12-21)7-8-20-13-15-22(16-14-20)27(3,28)30/h7-18,23-26,30H,6H2,1-5H3/b8-7+,29-17+/t18-,23-,24+,25+,26-,27?/m0/s1
InChIKeyPGAWSAHUHAYFFN-TWXPEMTISA-N
XLogP4.52
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol?
The IUPAC name of 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol (CID 59441474) is 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol.
What is the SMILES notation for 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol?
The canonical SMILES for 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(/C=C/c3ccc(C(C)(O)F)cc3)cc2)[C@@H]1OC.
What is the InChIKey of 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol?
The InChIKey is PGAWSAHUHAYFFN-TWXPEMTISA-N. The full InChI is InChI=1S/C27H34FNO6/c1-6-33-24-23(31-4)18(2)34-26(25(24)32-5)35-29-17-21-11-9-19(10-12-21)7-8-20-13-15-22(16-14-20)27(3,28)30/h7-18,23-26,30H,6H2,1-5H3/b8-7+,29-17+/t18-,23-,24+,25+,26-,27?/m0/s1.
What are the key properties of 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol?
1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol has a molecular weight of 487.57 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-[(E)-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyiminomethyl]phenyl]ethenyl]phenyl]-1-fluoroethanol is sourced from PubChem (CID 59441474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).