(1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one

C25H23NO2 — CID 177499667

IUPAC(1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one
SMILESC=CCCCC1O/C(=C/C(C)=O)c2nc(-c3ccccc3)c3ccccc3c21
InChIInChI=1S/C25H23NO2/c1-3-4-6-15-21-23-19-13-9-10-14-20(19)24(18-11-7-5-8-12-18)26-25(23)22(28-21)16-17(2)27/h3,5,7-14,16,21H,1,4,6,15H2,2H3/b22-16+
InChIKeyDSLFVRXYQNDIAA-CJLVFECKSA-N
MW369.46 g/mol
LogP6.26
Rot. Bonds6

About (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one

(1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one (PubChem CID 177499667) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one
PubChem CID177499667
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name(1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one
SMILESC=CCCCC1O/C(=C/C(C)=O)c2nc(-c3ccccc3)c3ccccc3c21
InChIInChI=1S/C25H23NO2/c1-3-4-6-15-21-23-19-13-9-10-14-20(19)24(18-11-7-5-8-12-18)26-25(23)22(28-21)16-17(2)27/h3,5,7-14,16,21H,1,4,6,15H2,2H3/b22-16+
InChIKeyDSLFVRXYQNDIAA-CJLVFECKSA-N
XLogP6.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one (CID 177499667) is (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one is C=CCCCC1O/C(=C/C(C)=O)c2nc(-c3ccccc3)c3ccccc3c21.
What is the InChIKey of (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one?
The InChIKey is DSLFVRXYQNDIAA-CJLVFECKSA-N. The full InChI is InChI=1S/C25H23NO2/c1-3-4-6-15-21-23-19-13-9-10-14-20(19)24(18-11-7-5-8-12-18)26-25(23)22(28-21)16-17(2)27/h3,5,7-14,16,21H,1,4,6,15H2,2H3/b22-16+.
What are the key properties of (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one?
(1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one has a molecular weight of 369.46 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1-pent-4-enyl-5-phenyl-1H-furo[3,4-c]isoquinolin-3-ylidene)propan-2-one is sourced from PubChem (CID 177499667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).