methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate

C24H29ClN2O4 — CID 139757045

IUPACmethyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate
SMILESCCN(CC)CCN1C(=O)C(C(=O)OC)(c2cccc(OC)c2)Cc2ccc(Cl)cc21
InChIInChI=1S/C24H29ClN2O4/c1-5-26(6-2)12-13-27-21-15-19(25)11-10-17(21)16-24(22(27)28,23(29)31-4)18-8-7-9-20(14-18)30-3/h7-11,14-15H,5-6,12-13,16H2,1-4H3
InChIKeyVESNMVRUTVCGII-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.69
Rot. Bonds8

About methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate

methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate (PubChem CID 139757045) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate
PubChem CID139757045
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Namemethyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate
SMILESCCN(CC)CCN1C(=O)C(C(=O)OC)(c2cccc(OC)c2)Cc2ccc(Cl)cc21
InChIInChI=1S/C24H29ClN2O4/c1-5-26(6-2)12-13-27-21-15-19(25)11-10-17(21)16-24(22(27)28,23(29)31-4)18-8-7-9-20(14-18)30-3/h7-11,14-15H,5-6,12-13,16H2,1-4H3
InChIKeyVESNMVRUTVCGII-UHFFFAOYSA-N
XLogP3.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate (CID 139757045) is methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate is CCN(CC)CCN1C(=O)C(C(=O)OC)(c2cccc(OC)c2)Cc2ccc(Cl)cc21.
What is the InChIKey of methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate?
The InChIKey is VESNMVRUTVCGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-5-26(6-2)12-13-27-21-15-19(25)11-10-17(21)16-24(22(27)28,23(29)31-4)18-8-7-9-20(14-18)30-3/h7-11,14-15H,5-6,12-13,16H2,1-4H3.
What are the key properties of methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate?
methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-1-[2-(diethylamino)ethyl]-3-(3-methoxyphenyl)-2-oxo-4H-quinoline-3-carboxylate is sourced from PubChem (CID 139757045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).