1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone

C26H24N2O2 — CID 169241795

IUPAC1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone
SMILESC=C/C=C\C(=C/C)Nc1c(C(C)=O)cnc2ccc(-c3ccc(C(C)=O)cc3)cc12
InChIInChI=1S/C26H24N2O2/c1-5-7-8-22(6-2)28-26-23-15-21(20-11-9-19(10-12-20)17(3)29)13-14-25(23)27-16-24(26)18(4)30/h5-16H,1H2,2-4H3,(H,27,28)/b8-7-,22-6+
InChIKeyZHDQGWNXZHSZGW-GHGRUSQESA-N
MW396.49 g/mol
LogP6.36
Rot. Bonds7

About 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone

1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone (PubChem CID 169241795) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone
PubChem CID169241795
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone
SMILESC=C/C=C\C(=C/C)Nc1c(C(C)=O)cnc2ccc(-c3ccc(C(C)=O)cc3)cc12
InChIInChI=1S/C26H24N2O2/c1-5-7-8-22(6-2)28-26-23-15-21(20-11-9-19(10-12-20)17(3)29)13-14-25(23)27-16-24(26)18(4)30/h5-16H,1H2,2-4H3,(H,27,28)/b8-7-,22-6+
InChIKeyZHDQGWNXZHSZGW-GHGRUSQESA-N
XLogP6.36
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylamino]phenyl]phenyl]phenyl]ethanone
CID 144790224
4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
CID 66715099
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone
CID 144500959
1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone
CID 161061498
4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid
CID 91206035
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride
CID 162327792
1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone
CID 118671328
ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
CID 142253837
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 164817845
5-[3-acetyl-4-[3-(dimethylamino)propylamino]quinolin-6-yl]pyridine-2-carbonitrile
CID 118671324
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone (CID 169241795) is 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone is C=C/C=C\C(=C/C)Nc1c(C(C)=O)cnc2ccc(-c3ccc(C(C)=O)cc3)cc12.
What is the InChIKey of 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone?
The InChIKey is ZHDQGWNXZHSZGW-GHGRUSQESA-N. The full InChI is InChI=1S/C26H24N2O2/c1-5-7-8-22(6-2)28-26-23-15-21(20-11-9-19(10-12-20)17(3)29)13-14-25(23)27-16-24(26)18(4)30/h5-16H,1H2,2-4H3,(H,27,28)/b8-7-,22-6+.
What are the key properties of 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone?
1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-acetyl-4-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]quinolin-6-yl]phenyl]ethanone is sourced from PubChem (CID 169241795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).