2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid

C28H28N2O5 — CID 68918397

About 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid

2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid (PubChem CID 68918397) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
• PubChem CID: 68918397
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
• SMILES: CCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc21
• InChI: InChI=1S/C28H28N2O5/c1-3-26(31)30(21-9-5-4-6-10-21)25-17-19(2)29(24-12-8-7-11-23(24)25)28(34)20-13-15-22(16-14-20)35-18-27(32)33/h4-16,19,25H,3,17-18H2,1-2H3,(H,32,33)/t19-,25+/m1/s1
• InChIKey: VRCDLRHESPRPEF-CLOONOSVSA-N
• XLogP: 5.07
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid (CID 68918397) is 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid is CCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc21.

What is the InChIKey of 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid?

The InChIKey is VRCDLRHESPRPEF-CLOONOSVSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-26(31)30(21-9-5-4-6-10-21)25-17-19(2)29(24-12-8-7-11-23(24)25)28(34)20-13-15-22(16-14-20)35-18-27(32)33/h4-16,19,25H,3,17-18H2,1-2H3,(H,32,33)/t19-,25+/m1/s1.

What are the key properties of 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid?

2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 68918397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).