4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

C26H26N2O4 — CID 118719871

IUPAC4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCOc1ccccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H26N2O4/c1-16-14-23(27-22-6-4-5-7-25(22)32-3)21-15-20(12-13-24(21)28(16)17(2)29)18-8-10-19(11-9-18)26(30)31/h4-13,15-16,23,27H,14H2,1-3H3,(H,30,31)/t16-,23+/m0/s1
InChIKeyLWXZPBREHHJQDV-QMHKHESXSA-N
MW430.50 g/mol
LogP5.36
Rot. Bonds5

About 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (PubChem CID 118719871) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
PubChem CID118719871
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCOc1ccccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H26N2O4/c1-16-14-23(27-22-6-4-5-7-25(22)32-3)21-15-20(12-13-24(21)28(16)17(2)29)18-8-10-19(11-9-18)26(30)31/h4-13,15-16,23,27H,14H2,1-3H3,(H,30,31)/t16-,23+/m0/s1
InChIKeyLWXZPBREHHJQDV-QMHKHESXSA-N
XLogP5.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (CID 118719871) is 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is COc1ccccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The InChIKey is LWXZPBREHHJQDV-QMHKHESXSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-16-14-23(27-22-6-4-5-7-25(22)32-3)21-15-20(12-13-24(21)28(16)17(2)29)18-8-10-19(11-9-18)26(30)31/h4-13,15-16,23,27H,14H2,1-3H3,(H,30,31)/t16-,23+/m0/s1.
What are the key properties of 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 118719871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).