2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid

C28H26ClFN2O5 — CID 21092989

IUPAC2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
SMILESCCC(=O)N(c1ccc(Cl)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(F)cc2)c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C28H26ClFN2O5/c1-3-26(33)32(21-10-6-19(29)7-11-21)25-14-17(2)31(28(36)18-4-8-20(30)9-5-18)24-13-12-22(15-23(24)25)37-16-27(34)35/h4-13,15,17,25H,3,14,16H2,1-2H3,(H,34,35)/t17-,25+/m1/s1
InChIKeyGHUKNMPAFBQZBD-NSYGIPOTSA-N
MW524.98 g/mol
LogP5.87
Rot. Bonds7

About 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid

2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid (PubChem CID 21092989) has the molecular formula C28H26ClFN2O5 and a molecular weight of 524.98 g/mol. Its IUPAC name is 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
PubChem CID21092989
Molecular FormulaC28H26ClFN2O5
Molecular Weight524.98 g/mol
Exact Mass524.15
IUPAC Name2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
SMILESCCC(=O)N(c1ccc(Cl)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(F)cc2)c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C28H26ClFN2O5/c1-3-26(33)32(21-10-6-19(29)7-11-21)25-14-17(2)31(28(36)18-4-8-20(30)9-5-18)24-13-12-22(15-23(24)25)37-16-27(34)35/h4-13,15,17,25H,3,14,16H2,1-2H3,(H,34,35)/t17-,25+/m1/s1
InChIKeyGHUKNMPAFBQZBD-NSYGIPOTSA-N
XLogP5.87
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-fluorobenzoyl)-6-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 21093154
2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid
CID 58859823
2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
CID 68918397
N-(4-chlorophenyl)-N-[(2R,4R)-1-(4-fluorobenzoyl)-6-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 86592049
N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)propanamide
CID 58859828
N-[(2R,4S)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)propanamide
CID 21093065
N-(4-chlorophenyl)-N-[(4S)-1-(4-hydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 69466487
N-(4-chloro-3-methylphenyl)-N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 58859735
N-[(2R,4R)-1-benzoyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-fluorophenyl)benzamide
CID 118870759
N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093020
N-[1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-naphthalen-2-yloxy-N-phenylacetamide
CID 23991694
4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid
CID 21092987

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid (CID 21092989) is 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid is CCC(=O)N(c1ccc(Cl)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(F)cc2)c2ccc(OCC(=O)O)cc21.
What is the InChIKey of 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid?
The InChIKey is GHUKNMPAFBQZBD-NSYGIPOTSA-N. The full InChI is InChI=1S/C28H26ClFN2O5/c1-3-26(33)32(21-10-6-19(29)7-11-21)25-14-17(2)31(28(36)18-4-8-20(30)9-5-18)24-13-12-22(15-23(24)25)37-16-27(34)35/h4-13,15,17,25H,3,14,16H2,1-2H3,(H,34,35)/t17-,25+/m1/s1.
What are the key properties of 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid?
2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid has a molecular weight of 524.98 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S)-4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid is sourced from PubChem (CID 21092989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).