2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid

C32H39NO5 — CID 25197396

IUPAC2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid
SMILESCC(CCc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C32H39NO5/c1-25(32(35)36)10-11-27-12-16-29(17-13-27)37-22-6-7-23-38-30-18-14-28(15-19-30)24-31(34)33(2)21-20-26-8-4-3-5-9-26/h3-5,8-9,12-19,25H,6-7,10-11,20-24H2,1-2H3,(H,35,36)
InChIKeyWMUPUORUMRSPHK-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.82
Rot. Bonds16

About 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid

2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid (PubChem CID 25197396) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid
PubChem CID25197396
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid
SMILESCC(CCc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C32H39NO5/c1-25(32(35)36)10-11-27-12-16-29(17-13-27)37-22-6-7-23-38-30-18-14-28(15-19-30)24-31(34)33(2)21-20-26-8-4-3-5-9-26/h3-5,8-9,12-19,25H,6-7,10-11,20-24H2,1-2H3,(H,35,36)
InChIKeyWMUPUORUMRSPHK-UHFFFAOYSA-N
XLogP5.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid?
The IUPAC name of 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid (CID 25197396) is 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid?
The canonical SMILES for 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid is CC(CCc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid?
The InChIKey is WMUPUORUMRSPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5/c1-25(32(35)36)10-11-27-12-16-29(17-13-27)37-22-6-7-23-38-30-18-14-28(15-19-30)24-31(34)33(2)21-20-26-8-4-3-5-9-26/h3-5,8-9,12-19,25H,6-7,10-11,20-24H2,1-2H3,(H,35,36).
What are the key properties of 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid?
2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid has a molecular weight of 517.67 g/mol, XLogP of 5.82, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]butanoic acid is sourced from PubChem (CID 25197396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).