methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

C26H25ClN2O3 — CID 70309575

IUPACmethyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2)CC(C)N3C(C)=O)cc1
InChIInChI=1S/C26H25ClN2O3/c1-16-14-24(28-22-11-9-21(27)10-12-22)23-15-20(8-13-25(23)29(16)17(2)30)18-4-6-19(7-5-18)26(31)32-3/h4-13,15-16,24,28H,14H2,1-3H3
InChIKeyUUWRMPUSYYZXJY-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.09
Rot. Bonds4

About methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (PubChem CID 70309575) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
PubChem CID70309575
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Namemethyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2)CC(C)N3C(C)=O)cc1
InChIInChI=1S/C26H25ClN2O3/c1-16-14-24(28-22-11-9-21(27)10-12-22)23-15-20(8-13-25(23)29(16)17(2)30)18-4-6-19(7-5-18)26(31)32-3/h4-13,15-16,24,28H,14H2,1-3H3
InChIKeyUUWRMPUSYYZXJY-UHFFFAOYSA-N
XLogP6.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate with MolForge

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Related Compounds

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 168737201
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 164531356
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
N-[3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125424
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976532
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719872
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride
CID 170620550
1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67208060
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954
methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
CID 135124566
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032196
methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70976485

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (CID 70309575) is methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2)CC(C)N3C(C)=O)cc1.
What is the InChIKey of methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The InChIKey is UUWRMPUSYYZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-16-14-24(28-22-11-9-21(27)10-12-22)23-15-20(8-13-25(23)29(16)17(2)30)18-4-6-19(7-5-18)26(31)32-3/h4-13,15-16,24,28H,14H2,1-3H3.
What are the key properties of methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate has a molecular weight of 448.95 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is sourced from PubChem (CID 70309575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).