(4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate

C18H15BrClNO3 — CID 26262429

IUPAC(4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate
SMILESO=C(CC[C@H]1Cc2ccccc2NC1=O)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C18H15BrClNO3/c19-13-6-7-16(14(20)10-13)24-17(22)8-5-12-9-11-3-1-2-4-15(11)21-18(12)23/h1-4,6-7,10,12H,5,8-9H2,(H,21,23)/t12-/m0/s1
InChIKeyFIJSQSNICKILBP-LBPRGKRZSA-N
MW408.68 g/mol
LogP4.60
Rot. Bonds4

About (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate

(4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate (PubChem CID 26262429) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate
PubChem CID26262429
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name(4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate
SMILESO=C(CC[C@H]1Cc2ccccc2NC1=O)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C18H15BrClNO3/c19-13-6-7-16(14(20)10-13)24-17(22)8-5-12-9-11-3-1-2-4-15(11)21-18(12)23/h1-4,6-7,10,12H,5,8-9H2,(H,21,23)/t12-/m0/s1
InChIKeyFIJSQSNICKILBP-LBPRGKRZSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoate
CID 16615487
3-[2-(2,4-dichlorophenoxy)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 59347425
N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16622329
1,3-benzodioxol-5-yl 3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate
CID 31038351
cyclohexyl 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate
CID 31038327
phenacyl 3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoate
CID 166220494
3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 55890358
methyl 2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]acetate
CID 134051213
N-[(2-chlorophenyl)methyl]-N-methyl-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 18142208
N-(3-chloro-4-fluorophenyl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26062216
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26262421
N-[(2S)-3-methylbutan-2-yl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 30211328

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate (CID 26262429) is (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate is O=C(CC[C@H]1Cc2ccccc2NC1=O)Oc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate?
The InChIKey is FIJSQSNICKILBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c19-13-6-7-16(14(20)10-13)24-17(22)8-5-12-9-11-3-1-2-4-15(11)21-18(12)23/h1-4,6-7,10,12H,5,8-9H2,(H,21,23)/t12-/m0/s1.
What are the key properties of (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate?
(4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate has a molecular weight of 408.68 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoate is sourced from PubChem (CID 26262429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).