3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid

C33H29ClN2O5 — CID 68921381

IUPAC3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCc3cccc(C(=O)O)c3)cc2)c2ccccc21
InChIInChI=1S/C33H29ClN2O5/c1-21-18-31(36(22(2)37)27-14-12-26(34)13-15-27)29-8-3-4-9-30(29)35(21)32(38)24-10-16-28(17-11-24)41-20-23-6-5-7-25(19-23)33(39)40/h3-17,19,21,31H,18,20H2,1-2H3,(H,39,40)
InChIKeyXZFRUBUDZHZBKO-UHFFFAOYSA-N
MW569.06 g/mol
LogP7.15
Rot. Bonds7

About 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid

3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid (PubChem CID 68921381) has the molecular formula C33H29ClN2O5 and a molecular weight of 569.06 g/mol. Its IUPAC name is 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
PubChem CID68921381
Molecular FormulaC33H29ClN2O5
Molecular Weight569.06 g/mol
Exact Mass568.18
IUPAC Name3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCc3cccc(C(=O)O)c3)cc2)c2ccccc21
InChIInChI=1S/C33H29ClN2O5/c1-21-18-31(36(22(2)37)27-14-12-26(34)13-15-27)29-8-3-4-9-30(29)35(21)32(38)24-10-16-28(17-11-24)41-20-23-6-5-7-25(19-23)33(39)40/h3-17,19,21,31H,18,20H2,1-2H3,(H,39,40)
InChIKeyXZFRUBUDZHZBKO-UHFFFAOYSA-N
XLogP7.15
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 68926318
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68921766
N-(4-chlorophenyl)-N-[1-(4-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 76613782
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68921611
N-[(2S,4R)-1-benzoyl-7-chloro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 69428809
N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 69427096
N-(4-chlorophenyl)-N-[2-methyl-1-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68923999
2-[4-[acetyl-[2-methyl-1-(4-propoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
CID 143124405
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid
CID 11671312
N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68924149

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid (CID 68921381) is 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid is CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCc3cccc(C(=O)O)c3)cc2)c2ccccc21.
What is the InChIKey of 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid?
The InChIKey is XZFRUBUDZHZBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O5/c1-21-18-31(36(22(2)37)27-14-12-26(34)13-15-27)29-8-3-4-9-30(29)35(21)32(38)24-10-16-28(17-11-24)41-20-23-6-5-7-25(19-23)33(39)40/h3-17,19,21,31H,18,20H2,1-2H3,(H,39,40).
What are the key properties of 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid?
3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid has a molecular weight of 569.06 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 68921381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).