tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)

C144H99Cl6F3N12O12 — CID 158404746

IUPACtris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)
SMILESCc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/3C24H16ClFN2O2.3C24H17ClN2O2/c3*1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15;3*1-15-5-7-16(8-6-15)22-19-14-17(25)9-11-20(19)27-24(29)23(22)21(28)12-10-18-4-2-3-13-26-18/h3*2-13H,1H3,(H,28,30);3*2-14H,1H3,(H,27,29)/b3*9-4+;3*12-10+
InChIKeyGYNQUNKREUODCE-XZFFLSEISA-N
MW2459.16 g/mol
LogP33.11
Rot. Bonds24

About tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)

tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one) (PubChem CID 158404746) has the molecular formula C144H99Cl6F3N12O12 and a molecular weight of 2459.16 g/mol. Its IUPAC name is tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one).

Molecular Properties

Compound Nametris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)
PubChem CID158404746
Molecular FormulaC144H99Cl6F3N12O12
Molecular Weight2459.16 g/mol
Exact Mass2454.56
IUPAC Nametris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)
SMILESCc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/3C24H16ClFN2O2.3C24H17ClN2O2/c3*1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15;3*1-15-5-7-16(8-6-15)22-19-14-17(25)9-11-20(19)27-24(29)23(22)21(28)12-10-18-4-2-3-13-26-18/h3*2-13H,1H3,(H,28,30);3*2-14H,1H3,(H,27,29)/b3*9-4+;3*12-10+
InChIKeyGYNQUNKREUODCE-XZFFLSEISA-N
XLogP33.11
TPSA376.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002459.16
LogP ≤ 533.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)?
The IUPAC name of tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one) (CID 158404746) is tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one).
What is the SMILES notation for tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)?
The canonical SMILES for tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one) is Cc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)?
The InChIKey is GYNQUNKREUODCE-XZFFLSEISA-N. The full InChI is InChI=1S/3C24H16ClFN2O2.3C24H17ClN2O2/c3*1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15;3*1-15-5-7-16(8-6-15)22-19-14-17(25)9-11-20(19)27-24(29)23(22)21(28)12-10-18-4-2-3-13-26-18/h3*2-13H,1H3,(H,28,30);3*2-14H,1H3,(H,27,29)/b3*9-4+;3*12-10+.
What are the key properties of tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one)?
tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one) has a molecular weight of 2459.16 g/mol, XLogP of 33.11, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one);tris(6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one) is sourced from PubChem (CID 158404746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).