3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid

C28H27ClN2O5 — CID 69466501

IUPAC3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C28H27ClN2O5/c1-17-26(28(35)19-7-13-22(14-8-19)36-16-15-25(33)34)27(23-5-3-4-6-24(23)30-17)31(18(2)32)21-11-9-20(29)10-12-21/h3-14,17,26-27,30H,15-16H2,1-2H3,(H,33,34)/t17-,26?,27-/m0/s1
InChIKeyFKJTUGRKDOSHJZ-CSVLATDJSA-N
MW506.99 g/mol
LogP5.60
Rot. Bonds8

About 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid

3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid (PubChem CID 69466501) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid
PubChem CID69466501
Molecular FormulaC28H27ClN2O5
Molecular Weight506.99 g/mol
Exact Mass506.16
IUPAC Name3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C28H27ClN2O5/c1-17-26(28(35)19-7-13-22(14-8-19)36-16-15-25(33)34)27(23-5-3-4-6-24(23)30-17)31(18(2)32)21-11-9-20(29)10-12-21/h3-14,17,26-27,30H,15-16H2,1-2H3,(H,33,34)/t17-,26?,27-/m0/s1
InChIKeyFKJTUGRKDOSHJZ-CSVLATDJSA-N
XLogP5.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate
CID 69465116
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 69465379
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid
CID 69466622
3-[4-[2-(4-chlorophenyl)acetyl]phenoxy]propanoic acid
CID 146594189
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
N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68921766
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-[3-(4-chlorophenoxy)propoxy]phenyl]-N-methylacetamide
CID 166215355
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
N-[(2S,4S)-1-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 97182675

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid (CID 69466501) is 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid is CC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid?
The InChIKey is FKJTUGRKDOSHJZ-CSVLATDJSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-17-26(28(35)19-7-13-22(14-8-19)36-16-15-25(33)34)27(23-5-3-4-6-24(23)30-17)31(18(2)32)21-11-9-20(29)10-12-21/h3-14,17,26-27,30H,15-16H2,1-2H3,(H,33,34)/t17-,26?,27-/m0/s1.
What are the key properties of 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid?
3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid has a molecular weight of 506.99 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]propanoic acid is sourced from PubChem (CID 69466501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).