2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid

C53H58N4O6 — CID 159286198

IUPAC2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCN2CCCCN(c1ccccc1)c1ccccc1.O=C(O)COc1cccc2c1CCCN2CCCN(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3.C26H28N2O3/c30-27(31)21-32-26-17-9-16-25-24(26)15-10-19-28(25)18-7-8-20-29(22-11-3-1-4-12-22)23-13-5-2-6-14-23;29-26(30)20-31-25-16-7-15-24-23(25)14-8-17-27(24)18-9-19-28(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,9,11-14,16-17H,7-8,10,15,18-21H2,(H,30,31);1-7,10-13,15-16H,8-9,14,17-20H2,(H,29,30)
InChIKeyKZNQTDOKEAEZRM-UHFFFAOYSA-N
MW847.07 g/mol
LogP10.65
Rot. Bonds19

About 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid

2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid (PubChem CID 159286198) has the molecular formula C53H58N4O6 and a molecular weight of 847.07 g/mol. Its IUPAC name is 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
PubChem CID159286198
Molecular FormulaC53H58N4O6
Molecular Weight847.07 g/mol
Exact Mass846.44
IUPAC Name2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCN2CCCCN(c1ccccc1)c1ccccc1.O=C(O)COc1cccc2c1CCCN2CCCN(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3.C26H28N2O3/c30-27(31)21-32-26-17-9-16-25-24(26)15-10-19-28(25)18-7-8-20-29(22-11-3-1-4-12-22)23-13-5-2-6-14-23;29-26(30)20-31-25-16-7-15-24-23(25)14-8-17-27(24)18-9-19-28(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,9,11-14,16-17H,7-8,10,15,18-21H2,(H,30,31);1-7,10-13,15-16H,8-9,14,17-20H2,(H,29,30)
InChIKeyKZNQTDOKEAEZRM-UHFFFAOYSA-N
XLogP10.65
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 22449032
2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 22449006
2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 22449071
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100555755
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583
2-[[1-(2-hydroxyethyl)-2,3-dihydroindol-4-yl]oxy]acetate
CID 18351856
2-[(1-pentanoyl-2,3-dihydroindol-4-yl)oxy]acetic acid
CID 59281726
2-(4-ethoxy-2,3-dihydroindol-1-yl)acetic acid
CID 121202435
2-[2-(azepan-1-yl)phenoxy]acetic acid
CID 79694156
2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
CID 59368598
6-(3,4-dihydro-2H-quinolin-1-yl)-N,N-dimethylhexan-1-amine
CID 13472124
8-(3,4-dihydro-2H-quinolin-1-yl)-N,N-dimethyloctan-1-amine
CID 13472133

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid (CID 159286198) is 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCN2CCCCN(c1ccccc1)c1ccccc1.O=C(O)COc1cccc2c1CCCN2CCCN(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The InChIKey is KZNQTDOKEAEZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3.C26H28N2O3/c30-27(31)21-32-26-17-9-16-25-24(26)15-10-19-28(25)18-7-8-20-29(22-11-3-1-4-12-22)23-13-5-2-6-14-23;29-26(30)20-31-25-16-7-15-24-23(25)14-8-17-27(24)18-9-19-28(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,9,11-14,16-17H,7-8,10,15,18-21H2,(H,30,31);1-7,10-13,15-16H,8-9,14,17-20H2,(H,29,30).
What are the key properties of 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid has a molecular weight of 847.07 g/mol, XLogP of 10.65, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid is sourced from PubChem (CID 159286198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).