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

C119H74Cl6F5N11O10 — CID 158327557

IUPAC6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one)
SMILESCc1ccc(-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.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Cl)cc2)c2cc(Cl)ccc2[nH]c1=O.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H13ClFN3O2.3C24H16ClFN2O2.C23H13Cl2FN2O2/c1-27-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)29-24(31)23(22)21(30)9-2-14-10-17(26)13-28-12-14;3*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;24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13/h2-13H,(H,29,31);3*2-13H,1H3,(H,28,30);1-12H,(H,28,30)/b9-2+;3*9-4+;8-1+
InChIKeyGPPCTMQDRWMMNA-ICPSGHGMSA-N
MW2125.68 g/mol
LogP28.52
Rot. Bonds20

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

6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one) (PubChem CID 158327557) has the molecular formula C119H74Cl6F5N11O10 and a molecular weight of 2125.68 g/mol. Its IUPAC name is 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one).

Molecular Properties

Compound Name6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one)
PubChem CID158327557
Molecular FormulaC119H74Cl6F5N11O10
Molecular Weight2125.68 g/mol
Exact Mass2121.37
IUPAC Name6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one)
SMILESCc1ccc(-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.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Cl)cc2)c2cc(Cl)ccc2[nH]c1=O.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H13ClFN3O2.3C24H16ClFN2O2.C23H13Cl2FN2O2/c1-27-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)29-24(31)23(22)21(30)9-2-14-10-17(26)13-28-12-14;3*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;24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13/h2-13H,(H,29,31);3*2-13H,1H3,(H,28,30);1-12H,(H,28,30)/b9-2+;3*9-4+;8-1+
InChIKeyGPPCTMQDRWMMNA-ICPSGHGMSA-N
XLogP28.52
TPSA318.46 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.68
LogP ≤ 528.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one)?
The IUPAC name of 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one) (CID 158327557) is 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one).
What is the SMILES notation for 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one)?
The canonical SMILES for 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one) is 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.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Cl)cc2)c2cc(Cl)ccc2[nH]c1=O.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one)?
The InChIKey is GPPCTMQDRWMMNA-ICPSGHGMSA-N. The full InChI is InChI=1S/C24H13ClFN3O2.3C24H16ClFN2O2.C23H13Cl2FN2O2/c1-27-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)29-24(31)23(22)21(30)9-2-14-10-17(26)13-28-12-14;3*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;24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13/h2-13H,(H,29,31);3*2-13H,1H3,(H,28,30);1-12H,(H,28,30)/b9-2+;3*9-4+;8-1+.
What are the key properties of 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one)?
6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one) has a molecular weight of 2125.68 g/mol, XLogP of 28.52, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-chlorophenyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;tris(6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one) is sourced from PubChem (CID 158327557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).