2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid

C29H38N2O7 — CID 69286577

IUPAC2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCCCCNC(=O)N1CCCc2cccc(OCC(O)COc3cccc(CC4(C(=O)O)CCCO4)c3)c21
InChIInChI=1S/C29H38N2O7/c1-2-3-14-30-28(35)31-15-6-10-22-9-5-12-25(26(22)31)37-20-23(32)19-36-24-11-4-8-21(17-24)18-29(27(33)34)13-7-16-38-29/h4-5,8-9,11-12,17,23,32H,2-3,6-7,10,13-16,18-20H2,1H3,(H,30,35)(H,33,34)
InChIKeyYBBZOTDDPIBAJS-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.94
Rot. Bonds12

About 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 69286577) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
PubChem CID69286577
Molecular FormulaC29H38N2O7
Molecular Weight526.63 g/mol
Exact Mass526.27
IUPAC Name2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCCCCNC(=O)N1CCCc2cccc(OCC(O)COc3cccc(CC4(C(=O)O)CCCO4)c3)c21
InChIInChI=1S/C29H38N2O7/c1-2-3-14-30-28(35)31-15-6-10-22-9-5-12-25(26(22)31)37-20-23(32)19-36-24-11-4-8-21(17-24)18-29(27(33)34)13-7-16-38-29/h4-5,8-9,11-12,17,23,32H,2-3,6-7,10,13-16,18-20H2,1H3,(H,30,35)(H,33,34)
InChIKeyYBBZOTDDPIBAJS-UHFFFAOYSA-N
XLogP3.94
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid (CID 69286577) is 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid is CCCCNC(=O)N1CCCc2cccc(OCC(O)COc3cccc(CC4(C(=O)O)CCCO4)c3)c21.
What is the InChIKey of 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is YBBZOTDDPIBAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7/c1-2-3-14-30-28(35)31-15-6-10-22-9-5-12-25(26(22)31)37-20-23(32)19-36-24-11-4-8-21(17-24)18-29(27(33)34)13-7-16-38-29/h4-5,8-9,11-12,17,23,32H,2-3,6-7,10,13-16,18-20H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 526.63 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 69286577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).