(E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one

C18H21NO3 — CID 110176177

IUPAC(E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
SMILESCC(NCCC(=O)/C=C/c1ccco1)C(O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-14(18(21)15-6-3-2-4-7-15)19-12-11-16(20)9-10-17-8-5-13-22-17/h2-10,13-14,18-19,21H,11-12H2,1H3/b10-9+
InChIKeyIFGITOGSMXRGEB-MDZDMXLPSA-N
MW299.37 g/mol
LogP2.96
Rot. Bonds8

About (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one

(E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one (PubChem CID 110176177) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
PubChem CID110176177
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
SMILESCC(NCCC(=O)/C=C/c1ccco1)C(O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-14(18(21)15-6-3-2-4-7-15)19-12-11-16(20)9-10-17-8-5-13-22-17/h2-10,13-14,18-19,21H,11-12H2,1H3/b10-9+
InChIKeyIFGITOGSMXRGEB-MDZDMXLPSA-N
XLogP2.96
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
CID 110175929
methyl 2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylpentanoate
CID 53436799
methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate
CID 3078040
(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one
CID 110176514
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
(E)-3-(furan-2-yl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 46557135
1,5-bis(furan-2-yl)pent-1-en-3-one
CID 76595416
(E)-3-(furan-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 16626046
(E)-1-amino-4-(furan-2-yl)but-3-en-2-one
CID 82502541
3-(furan-2-yl)prop-2-enoic acid
CID 159116571

Frequently Asked Questions

What is the IUPAC name of (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The IUPAC name of (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one (CID 110176177) is (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The canonical SMILES for (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one is CC(NCCC(=O)/C=C/c1ccco1)C(O)c1ccccc1.
What is the InChIKey of (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The InChIKey is IFGITOGSMXRGEB-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21NO3/c1-14(18(21)15-6-3-2-4-7-15)19-12-11-16(20)9-10-17-8-5-13-22-17/h2-10,13-14,18-19,21H,11-12H2,1H3/b10-9+.
What are the key properties of (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
(E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one has a molecular weight of 299.37 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one is sourced from PubChem (CID 110176177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).