1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one

C17H19N3O — CID 58182972

IUPAC1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one
SMILESCCC(=O)Cc1ccc2c(c1)/C(=C/c1cnc[nH]1)CCN2
InChIInChI=1S/C17H19N3O/c1-2-15(21)7-12-3-4-17-16(8-12)13(5-6-19-17)9-14-10-18-11-20-14/h3-4,8-11,19H,2,5-7H2,1H3,(H,18,20)/b13-9+
InChIKeyIZROCOYXLZLJMG-UKTHLTGXSA-N
MW281.36 g/mol
LogP3.29
Rot. Bonds4

About 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one

1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one (PubChem CID 58182972) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one.

Molecular Properties

Compound Name1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one
PubChem CID58182972
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one
SMILESCCC(=O)Cc1ccc2c(c1)/C(=C/c1cnc[nH]1)CCN2
InChIInChI=1S/C17H19N3O/c1-2-15(21)7-12-3-4-17-16(8-12)13(5-6-19-17)9-14-10-18-11-20-14/h3-4,8-11,19H,2,5-7H2,1H3,(H,18,20)/b13-9+
InChIKeyIZROCOYXLZLJMG-UKTHLTGXSA-N
XLogP3.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one?
The IUPAC name of 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one (CID 58182972) is 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one.
What is the SMILES notation for 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one?
The canonical SMILES for 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one is CCC(=O)Cc1ccc2c(c1)/C(=C/c1cnc[nH]1)CCN2.
What is the InChIKey of 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one?
The InChIKey is IZROCOYXLZLJMG-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-15(21)7-12-3-4-17-16(8-12)13(5-6-19-17)9-14-10-18-11-20-14/h3-4,8-11,19H,2,5-7H2,1H3,(H,18,20)/b13-9+.
What are the key properties of 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one?
1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one has a molecular weight of 281.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydro-1H-quinolin-6-yl]butan-2-one is sourced from PubChem (CID 58182972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).