4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile

C24H20FNO4 — CID 58061511

IUPAC4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2F)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C24H20FNO4/c1-2-13-4-5-14(29-17-6-3-12(11-26)9-16(17)25)10-15(13)20-23(27)21-18-7-8-19(30-18)22(21)24(20)28/h3-6,9-10,18-19,21-22,27H,2,7-8H2,1H3/t18-,19+,21-,22+/m1/s1
InChIKeyYXWAIFQQEQAQJU-KIZRIRGWSA-N
MW405.43 g/mol
LogP4.70
Rot. Bonds4

About 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile

4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile (PubChem CID 58061511) has the molecular formula C24H20FNO4 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile
PubChem CID58061511
Molecular FormulaC24H20FNO4
Molecular Weight405.43 g/mol
Exact Mass405.14
IUPAC Name4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2F)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C24H20FNO4/c1-2-13-4-5-14(29-17-6-3-12(11-26)9-16(17)25)10-15(13)20-23(27)21-18-7-8-19(30-18)22(21)24(20)28/h3-6,9-10,18-19,21-22,27H,2,7-8H2,1H3/t18-,19+,21-,22+/m1/s1
InChIKeyYXWAIFQQEQAQJU-KIZRIRGWSA-N
XLogP4.70
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile (CID 58061511) is 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile is CCc1ccc(Oc2ccc(C#N)cc2F)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile?
The InChIKey is YXWAIFQQEQAQJU-KIZRIRGWSA-N. The full InChI is InChI=1S/C24H20FNO4/c1-2-13-4-5-14(29-17-6-3-12(11-26)9-16(17)25)10-15(13)20-23(27)21-18-7-8-19(30-18)22(21)24(20)28/h3-6,9-10,18-19,21-22,27H,2,7-8H2,1H3/t18-,19+,21-,22+/m1/s1.
What are the key properties of 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile?
4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile has a molecular weight of 405.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 58061511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).