(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

C18H9Cl4NO — CID 122188343

IUPAC(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H9Cl4NO/c19-13-7-6-12(16(20)17(13)21)15(24)8-5-11-9-10-3-1-2-4-14(10)23-18(11)22/h1-9H/b8-5+
InChIKeyBHTWKFGWNJYXRJ-VMPITWQZSA-N
MW397.09 g/mol
LogP6.74
Rot. Bonds3

About (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (PubChem CID 122188343) has the molecular formula C18H9Cl4NO and a molecular weight of 397.09 g/mol. Its IUPAC name is (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
PubChem CID122188343
Molecular FormulaC18H9Cl4NO
Molecular Weight397.09 g/mol
Exact Mass394.94
IUPAC Name(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H9Cl4NO/c19-13-7-6-12(16(20)17(13)21)15(24)8-5-11-9-10-3-1-2-4-14(10)23-18(11)22/h1-9H/b8-5+
InChIKeyBHTWKFGWNJYXRJ-VMPITWQZSA-N
XLogP6.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.09
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 52952841
(E)-3-(2-chloroquinolin-3-yl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 40564659
(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one
CID 10981939
3-(2-chloroquinolin-3-yl)prop-2-en-1-ol
CID 54467536
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 57396404
N-[(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 1274642
6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3272201
diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
CID 10426976
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 155174242
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 57401625

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (CID 122188343) is (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The InChIKey is BHTWKFGWNJYXRJ-VMPITWQZSA-N. The full InChI is InChI=1S/C18H9Cl4NO/c19-13-7-6-12(16(20)17(13)21)15(24)8-5-11-9-10-3-1-2-4-14(10)23-18(11)22/h1-9H/b8-5+.
What are the key properties of (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one has a molecular weight of 397.09 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 122188343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).