[(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate

C24H25FO3 — CID 24867738

IUPAC[(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate
SMILESCO[C@@H]1c2cc(F)ccc2/C(=C\CCOC(=O)C/C=C/c2ccccc2)[C@H]1C
InChIInChI=1S/C24H25FO3/c1-17-20(21-14-13-19(25)16-22(21)24(17)27-2)11-7-15-28-23(26)12-6-10-18-8-4-3-5-9-18/h3-6,8-11,13-14,16-17,24H,7,12,15H2,1-2H3/b10-6+,20-11-/t17-,24+/m1/s1
InChIKeyFIUDYBYHOFXCMI-SDBNSGBPSA-N
MW380.46 g/mol
LogP5.58
Rot. Bonds7

About [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate

[(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate (PubChem CID 24867738) has the molecular formula C24H25FO3 and a molecular weight of 380.46 g/mol. Its IUPAC name is [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate.

Molecular Properties

Compound Name[(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate
PubChem CID24867738
Molecular FormulaC24H25FO3
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Name[(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate
SMILESCO[C@@H]1c2cc(F)ccc2/C(=C\CCOC(=O)C/C=C/c2ccccc2)[C@H]1C
InChIInChI=1S/C24H25FO3/c1-17-20(21-14-13-19(25)16-22(21)24(17)27-2)11-7-15-28-23(26)12-6-10-18-8-4-3-5-9-18/h3-6,8-11,13-14,16-17,24H,7,12,15H2,1-2H3/b10-6+,20-11-/t17-,24+/m1/s1
InChIKeyFIUDYBYHOFXCMI-SDBNSGBPSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate?
The IUPAC name of [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate (CID 24867738) is [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate.
What is the SMILES notation for [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate?
The canonical SMILES for [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate is CO[C@@H]1c2cc(F)ccc2/C(=C\CCOC(=O)C/C=C/c2ccccc2)[C@H]1C.
What is the InChIKey of [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate?
The InChIKey is FIUDYBYHOFXCMI-SDBNSGBPSA-N. The full InChI is InChI=1S/C24H25FO3/c1-17-20(21-14-13-19(25)16-22(21)24(17)27-2)11-7-15-28-23(26)12-6-10-18-8-4-3-5-9-18/h3-6,8-11,13-14,16-17,24H,7,12,15H2,1-2H3/b10-6+,20-11-/t17-,24+/m1/s1.
What are the key properties of [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate?
[(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate has a molecular weight of 380.46 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate is sourced from PubChem (CID 24867738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).