(4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one

C19H22FNO3 — CID 170418995

IUPAC(4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one
SMILESC=C/C(F)=C\C=C(/C)Oc1ccc(CN2C(=O)C[C@H](O)[C@@H]2C)cc1
InChIInChI=1S/C19H22FNO3/c1-4-16(20)8-5-13(2)24-17-9-6-15(7-10-17)12-21-14(3)18(22)11-19(21)23/h4-10,14,18,22H,1,11-12H2,2-3H3/b13-5+,16-8+/t14-,18-/m0/s1
InChIKeyQLDJOWOGCYVSKY-JKWMCRPGSA-N
MW331.39 g/mol
LogP3.49
Rot. Bonds6

About (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one

(4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one (PubChem CID 170418995) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one
PubChem CID170418995
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one
SMILESC=C/C(F)=C\C=C(/C)Oc1ccc(CN2C(=O)C[C@H](O)[C@@H]2C)cc1
InChIInChI=1S/C19H22FNO3/c1-4-16(20)8-5-13(2)24-17-9-6-15(7-10-17)12-21-14(3)18(22)11-19(21)23/h4-10,14,18,22H,1,11-12H2,2-3H3/b13-5+,16-8+/t14-,18-/m0/s1
InChIKeyQLDJOWOGCYVSKY-JKWMCRPGSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one (CID 170418995) is (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one is C=C/C(F)=C\C=C(/C)Oc1ccc(CN2C(=O)C[C@H](O)[C@@H]2C)cc1.
What is the InChIKey of (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one?
The InChIKey is QLDJOWOGCYVSKY-JKWMCRPGSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-4-16(20)8-5-13(2)24-17-9-6-15(7-10-17)12-21-14(3)18(22)11-19(21)23/h4-10,14,18,22H,1,11-12H2,2-3H3/b13-5+,16-8+/t14-,18-/m0/s1.
What are the key properties of (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one?
(4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one has a molecular weight of 331.39 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one is sourced from PubChem (CID 170418995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).