2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid

C32H34N2O5 — CID 22416927

IUPAC2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(OCCc4ccccc4)cc3n2)c1)C(=O)O
InChIInChI=1S/C32H34N2O5/c1-3-32(4-2,31(36)37)21-30(35)34-25-11-8-12-27(19-25)39-22-26-15-13-24-14-16-28(20-29(24)33-26)38-18-17-23-9-6-5-7-10-23/h5-16,19-20H,3-4,17-18,21-22H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyMQUNQSSUBLBSPS-UHFFFAOYSA-N
MW526.63 g/mol
LogP6.65
Rot. Bonds13

About 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid

2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid (PubChem CID 22416927) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid
PubChem CID22416927
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(OCCc4ccccc4)cc3n2)c1)C(=O)O
InChIInChI=1S/C32H34N2O5/c1-3-32(4-2,31(36)37)21-30(35)34-25-11-8-12-27(19-25)39-22-26-15-13-24-14-16-28(20-29(24)33-26)38-18-17-23-9-6-5-7-10-23/h5-16,19-20H,3-4,17-18,21-22H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyMQUNQSSUBLBSPS-UHFFFAOYSA-N
XLogP6.65
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid with MolForge

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Related Compounds

potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate
CID 172809626
2,2-diethyl-4-[3-(2-fluoroethoxy)anilino]-4-oxobutanoic acid
CID 119163768
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
CID 28638067
4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid
CID 22416868
2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
CID 54534195
1,1-dimethyl-3-[3-(quinolin-2-ylmethoxy)phenyl]urea
CID 67888713
4-chloro-N-[3-(2-phenylethoxy)phenyl]butanamide
CID 17161027
2-[3-(2-ethoxyethoxy)anilino]-N-[3-(2-phenylethoxy)phenyl]acetamide
CID 54827361
2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
CID 139601353
N-(3-hexoxyphenyl)-2-(4-phenylmethoxyanilino)acetamide
CID 54822027
2-(3-hexoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54823270
2-(4-methoxyphenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142296

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid (CID 22416927) is 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid is CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(OCCc4ccccc4)cc3n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid?
The InChIKey is MQUNQSSUBLBSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-3-32(4-2,31(36)37)21-30(35)34-25-11-8-12-27(19-25)39-22-26-15-13-24-14-16-28(20-29(24)33-26)38-18-17-23-9-6-5-7-10-23/h5-16,19-20H,3-4,17-18,21-22H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid?
2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid has a molecular weight of 526.63 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-[3-[[7-(2-phenylethoxy)quinolin-2-yl]methoxy]anilino]butanoic acid is sourced from PubChem (CID 22416927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).