(2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one

C17H22N2O2 — CID 5337904

IUPAC(2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one
SMILESCN(C)/C=C/C=C/C(=O)c1ccc(/C=C/C=C/N(C)C)o1
InChIInChI=1S/C17H22N2O2/c1-18(2)13-7-5-9-15-11-12-17(21-15)16(20)10-6-8-14-19(3)4/h5-14H,1-4H3/b9-5+,10-6+,13-7+,14-8+
InChIKeyOBRGHJYOEHTECD-UUHARDOTSA-N
MW286.38 g/mol
LogP3.18
Rot. Bonds7

About (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one

(2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one (PubChem CID 5337904) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one
PubChem CID5337904
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one
SMILESCN(C)/C=C/C=C/C(=O)c1ccc(/C=C/C=C/N(C)C)o1
InChIInChI=1S/C17H22N2O2/c1-18(2)13-7-5-9-15-11-12-17(21-15)16(20)10-6-8-14-19(3)4/h5-14H,1-4H3/b9-5+,10-6+,13-7+,14-8+
InChIKeyOBRGHJYOEHTECD-UUHARDOTSA-N
XLogP3.18
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one (CID 5337904) is (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one is CN(C)/C=C/C=C/C(=O)c1ccc(/C=C/C=C/N(C)C)o1.
What is the InChIKey of (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one?
The InChIKey is OBRGHJYOEHTECD-UUHARDOTSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-18(2)13-7-5-9-15-11-12-17(21-15)16(20)10-6-8-14-19(3)4/h5-14H,1-4H3/b9-5+,10-6+,13-7+,14-8+.
What are the key properties of (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one?
(2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one has a molecular weight of 286.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(dimethylamino)-1-[5-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]furan-2-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 5337904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).