(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one

C19H13BrClNO — CID 10981939

IUPAC(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one
SMILESCc1ccc2cc(/C=C/C(=O)c3ccccc3Br)c(Cl)nc2c1
InChIInChI=1S/C19H13BrClNO/c1-12-6-7-13-11-14(19(21)22-17(13)10-12)8-9-18(23)15-4-2-3-5-16(15)20/h2-11H,1H3/b9-8+
InChIKeyJZAHZTYLLCQQOT-CMDGGOBGSA-N
MW386.68 g/mol
LogP5.86
Rot. Bonds3

About (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one

(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one (PubChem CID 10981939) has the molecular formula C19H13BrClNO and a molecular weight of 386.68 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one
PubChem CID10981939
Molecular FormulaC19H13BrClNO
Molecular Weight386.68 g/mol
Exact Mass384.99
IUPAC Name(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one
SMILESCc1ccc2cc(/C=C/C(=O)c3ccccc3Br)c(Cl)nc2c1
InChIInChI=1S/C19H13BrClNO/c1-12-6-7-13-11-14(19(21)22-17(13)10-12)8-9-18(23)15-4-2-3-5-16(15)20/h2-11H,1H3/b9-8+
InChIKeyJZAHZTYLLCQQOT-CMDGGOBGSA-N
XLogP5.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.68
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 57396404
3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 91941254
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 57401625
(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 122188343
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
(E)-1-(2-bromophenyl)-3-(2-trimethylsilylphenyl)prop-2-en-1-one
CID 153319984
(NZ)-N-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857757
(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 52952841
N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7640686
2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile
CID 865887
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
CID 139080207

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one (CID 10981939) is (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one is Cc1ccc2cc(/C=C/C(=O)c3ccccc3Br)c(Cl)nc2c1.
What is the InChIKey of (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is JZAHZTYLLCQQOT-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H13BrClNO/c1-12-6-7-13-11-14(19(21)22-17(13)10-12)8-9-18(23)15-4-2-3-5-16(15)20/h2-11H,1H3/b9-8+.
What are the key properties of (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one?
(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 386.68 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 10981939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).