(2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one

C17H17NO2 — CID 127040598

IUPAC(2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one
SMILESCN(C)c1ccc(/C=C/C=C/C(=O)c2ccco2)cc1
InChIInChI=1S/C17H17NO2/c1-18(2)15-11-9-14(10-12-15)6-3-4-7-16(19)17-8-5-13-20-17/h3-13H,1-2H3/b6-3+,7-4+
InChIKeyNRBUKJNQYMJQMF-XOKGJFMYSA-N
MW267.33 g/mol
LogP3.80
Rot. Bonds5

About (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one

(2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one (PubChem CID 127040598) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one
PubChem CID127040598
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one
SMILESCN(C)c1ccc(/C=C/C=C/C(=O)c2ccco2)cc1
InChIInChI=1S/C17H17NO2/c1-18(2)15-11-9-14(10-12-15)6-3-4-7-16(19)17-8-5-13-20-17/h3-13H,1-2H3/b6-3+,7-4+
InChIKeyNRBUKJNQYMJQMF-XOKGJFMYSA-N
XLogP3.80
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one (CID 127040598) is (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one is CN(C)c1ccc(/C=C/C=C/C(=O)c2ccco2)cc1.
What is the InChIKey of (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one?
The InChIKey is NRBUKJNQYMJQMF-XOKGJFMYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-18(2)15-11-9-14(10-12-15)6-3-4-7-16(19)17-8-5-13-20-17/h3-13H,1-2H3/b6-3+,7-4+.
What are the key properties of (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one?
(2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one has a molecular weight of 267.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 127040598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).