2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid

C36H39NO5 — CID 42626029

IUPAC2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid
SMILESCCCc1c(OCCCN2CCCc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIInChI=1S/C36H39NO5/c1-4-11-29-28-19-17-27(34(38)25-12-6-5-7-13-25)24-26(28)18-20-32(29)41-23-10-22-37-21-9-14-30-31(37)15-8-16-33(30)42-36(2,3)35(39)40/h5-8,12-13,15-20,24H,4,9-11,14,21-23H2,1-3H3,(H,39,40)
InChIKeyITOWIDRWCNSSCV-UHFFFAOYSA-N
MW565.71 g/mol
LogP7.49
Rot. Bonds12

About 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid

2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid (PubChem CID 42626029) has the molecular formula C36H39NO5 and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid
PubChem CID42626029
Molecular FormulaC36H39NO5
Molecular Weight565.71 g/mol
Exact Mass565.28
IUPAC Name2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid
SMILESCCCc1c(OCCCN2CCCc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIInChI=1S/C36H39NO5/c1-4-11-29-28-19-17-27(34(38)25-12-6-5-7-13-25)24-26(28)18-20-32(29)41-23-10-22-37-21-9-14-30-31(37)15-8-16-33(30)42-36(2,3)35(39)40/h5-8,12-13,15-20,24H,4,9-11,14,21-23H2,1-3H3,(H,39,40)
InChIKeyITOWIDRWCNSSCV-UHFFFAOYSA-N
XLogP7.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid (CID 42626029) is 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid is CCCc1c(OCCCN2CCCc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12.
What is the InChIKey of 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid?
The InChIKey is ITOWIDRWCNSSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO5/c1-4-11-29-28-19-17-27(34(38)25-12-6-5-7-13-25)24-26(28)18-20-32(29)41-23-10-22-37-21-9-14-30-31(37)15-8-16-33(30)42-36(2,3)35(39)40/h5-8,12-13,15-20,24H,4,9-11,14,21-23H2,1-3H3,(H,39,40).
What are the key properties of 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid?
2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid has a molecular weight of 565.71 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 42626029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).