methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate

C19H16ClNO4 — CID 14925572

IUPACmethyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate
SMILESCOC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C19H16ClNO4/c1-25-16(22)10-14-13-8-7-12(20)9-15(13)21-19(24)17(14)18(23)11-5-3-2-4-6-11/h2-9,14,17H,10H2,1H3,(H,21,24)
InChIKeySGUMDAUVFBPSNU-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate

methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate (PubChem CID 14925572) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate
PubChem CID14925572
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Namemethyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate
SMILESCOC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C19H16ClNO4/c1-25-16(22)10-14-13-8-7-12(20)9-15(13)21-19(24)17(14)18(23)11-5-3-2-4-6-11/h2-9,14,17H,10H2,1H3,(H,21,24)
InChIKeySGUMDAUVFBPSNU-UHFFFAOYSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate?
The IUPAC name of methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate (CID 14925572) is methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate is COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate?
The InChIKey is SGUMDAUVFBPSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-25-16(22)10-14-13-8-7-12(20)9-15(13)21-19(24)17(14)18(23)11-5-3-2-4-6-11/h2-9,14,17H,10H2,1H3,(H,21,24).
What are the key properties of methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate?
methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate has a molecular weight of 357.79 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate is sourced from PubChem (CID 14925572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).