(2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one

C28H30N2O3 — CID 122398292

IUPAC(2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccco1)C(=O)N1CCOCC1
InChIInChI=1S/C28H30N2O3/c1-2-10-26(29-27(22-11-5-3-6-12-22)23-13-7-4-8-14-23)25(21-24-15-9-18-33-24)28(31)30-16-19-32-20-17-30/h2-9,11-15,18,25-26H,1,10,16-17,19-21H2/t25-,26+/m1/s1
InChIKeyFEVOFXQFQZKDRP-FTJBHMTQSA-N
MW442.56 g/mol
LogP4.78
Rot. Bonds9

About (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one

(2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one (PubChem CID 122398292) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one
PubChem CID122398292
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccco1)C(=O)N1CCOCC1
InChIInChI=1S/C28H30N2O3/c1-2-10-26(29-27(22-11-5-3-6-12-22)23-13-7-4-8-14-23)25(21-24-15-9-18-33-24)28(31)30-16-19-32-20-17-30/h2-9,11-15,18,25-26H,1,10,16-17,19-21H2/t25-,26+/m1/s1
InChIKeyFEVOFXQFQZKDRP-FTJBHMTQSA-N
XLogP4.78
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one?
The IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one (CID 122398292) is (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one.
What is the SMILES notation for (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one?
The canonical SMILES for (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one is C=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccco1)C(=O)N1CCOCC1.
What is the InChIKey of (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one?
The InChIKey is FEVOFXQFQZKDRP-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-10-26(29-27(22-11-5-3-6-12-22)23-13-7-4-8-14-23)25(21-24-15-9-18-33-24)28(31)30-16-19-32-20-17-30/h2-9,11-15,18,25-26H,1,10,16-17,19-21H2/t25-,26+/m1/s1.
What are the key properties of (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one?
(2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one has a molecular weight of 442.56 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(benzhydrylideneamino)-2-(furan-2-ylmethyl)-1-morpholin-4-ylhex-5-en-1-one is sourced from PubChem (CID 122398292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).