3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

C24H15Cl3N2O — CID 69174723

IUPAC3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl3N2O/c25-16-4-8-19(21(27)13-16)24(30)10-3-15-1-6-18(7-2-15)29-22-11-12-28-23-14-17(26)5-9-20(22)23/h1-14H,(H,28,29)
InChIKeyUNNSPHJEXDJMSP-UHFFFAOYSA-N
MW453.76 g/mol
LogP7.83
Rot. Bonds5

About 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 69174723) has the molecular formula C24H15Cl3N2O and a molecular weight of 453.76 g/mol. Its IUPAC name is 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID69174723
Molecular FormulaC24H15Cl3N2O
Molecular Weight453.76 g/mol
Exact Mass452.02
IUPAC Name3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl3N2O/c25-16-4-8-19(21(27)13-16)24(30)10-3-15-1-6-18(7-2-15)29-22-11-12-28-23-14-17(26)5-9-20(22)23/h1-14H,(H,28,29)
InChIKeyUNNSPHJEXDJMSP-UHFFFAOYSA-N
XLogP7.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25114164
2-amino-3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]propanoic acid
CID 67359465
7-chloro-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine;hydrochloride
CID 171931176
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 86578782
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
N-(4-chlorophenyl)-7-fluoroquinolin-4-amine
CID 71468200
2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 13019126
3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (CID 69174723) is 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is UNNSPHJEXDJMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl3N2O/c25-16-4-8-19(21(27)13-16)24(30)10-3-15-1-6-18(7-2-15)29-22-11-12-28-23-14-17(26)5-9-20(22)23/h1-14H,(H,28,29).
What are the key properties of 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 453.76 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 69174723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).