2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate

C21H17Cl2NO3 — CID 51032098

IUPAC2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C21H17Cl2NO3/c1-2-5-19(25)27-11-10-15-20(14-6-3-4-7-17(14)23)16-12-13(22)8-9-18(16)24-21(15)26/h2-9,12H,10-11H2,1H3,(H,24,26)/b5-2+
InChIKeyXICPNRJOPZLJKP-GORDUTHDSA-N
MW402.28 g/mol
LogP5.16
Rot. Bonds5

About 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate

2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate (PubChem CID 51032098) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate
PubChem CID51032098
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Name2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C21H17Cl2NO3/c1-2-5-19(25)27-11-10-15-20(14-6-3-4-7-17(14)23)16-12-13(22)8-9-18(16)24-21(15)26/h2-9,12H,10-11H2,1H3,(H,24,26)/b5-2+
InChIKeyXICPNRJOPZLJKP-GORDUTHDSA-N
XLogP5.16
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate?
The IUPAC name of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate (CID 51032098) is 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate?
The canonical SMILES for 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate?
The InChIKey is XICPNRJOPZLJKP-GORDUTHDSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-2-5-19(25)27-11-10-15-20(14-6-3-4-7-17(14)23)16-12-13(22)8-9-18(16)24-21(15)26/h2-9,12H,10-11H2,1H3,(H,24,26)/b5-2+.
What are the key properties of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate?
2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate has a molecular weight of 402.28 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl (E)-but-2-enoate is sourced from PubChem (CID 51032098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).