(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one

C20H15ClFNO2 — CID 73291912

IUPAC(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2cc3cc(F)ccc3nc2Cl)cc1
InChIInChI=1S/C20H15ClFNO2/c1-2-25-17-7-3-13(4-8-17)19(24)10-5-14-11-15-12-16(22)6-9-18(15)23-20(14)21/h3-12H,2H2,1H3/b10-5+
InChIKeyFXWTXTHKKCCZEZ-BJMVGYQFSA-N
MW355.80 g/mol
LogP5.32
Rot. Bonds5

About (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one

(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 73291912) has the molecular formula C20H15ClFNO2 and a molecular weight of 355.80 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID73291912
Molecular FormulaC20H15ClFNO2
Molecular Weight355.80 g/mol
Exact Mass355.08
IUPAC Name(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2cc3cc(F)ccc3nc2Cl)cc1
InChIInChI=1S/C20H15ClFNO2/c1-2-25-17-7-3-13(4-8-17)19(24)10-5-14-11-15-12-16(22)6-9-18(15)23-20(14)21/h3-12H,2H2,1H3/b10-5+
InChIKeyFXWTXTHKKCCZEZ-BJMVGYQFSA-N
XLogP5.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.80
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(furan-2-yl)prop-2-en-1-one
CID 5926607
2-chloro-N-(2-methoxyphenyl)quinoline-4-carboxamide
CID 947633
2-chloro-N-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 949688
(E)-3-(2-chloro-3-quinolyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 6476744
2-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 24683819
6-Chloro-2-(4-propoxyphenyl)quinoline-4-carboxylic acid
CID 1746237
2-(3-Hexanoylphenoxymethyl)quinoline
CID 13560729
2-[4-(2-Ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide
CID 69569103
4-Chlorophenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1734583
2-Chloro-7-ethoxyquinoline-3-carbaldehyde
CID 767416
(2-Methoxyphenyl) 2-chloroquinoline-4-carboxylate
CID 902687

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one (CID 73291912) is (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/c2cc3cc(F)ccc3nc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is FXWTXTHKKCCZEZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H15ClFNO2/c1-2-25-17-7-3-13(4-8-17)19(24)10-5-14-11-15-12-16(22)6-9-18(15)23-20(14)21/h3-12H,2H2,1H3/b10-5+.
What are the key properties of (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 355.80 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 73291912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).