2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid

C31H37NO5 — CID 25197395

IUPAC2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid
SMILESCC(CCc1ccc(OCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H37NO5/c1-24(31(34)35)9-10-26-11-15-28(16-12-26)36-21-6-22-37-29-17-13-27(14-18-29)23-30(33)32(2)20-19-25-7-4-3-5-8-25/h3-5,7-8,11-18,24H,6,9-10,19-23H2,1-2H3,(H,34,35)
InChIKeyQHSKOZYANLGLJH-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.43
Rot. Bonds15

About 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid

2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid (PubChem CID 25197395) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid
PubChem CID25197395
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid
SMILESCC(CCc1ccc(OCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H37NO5/c1-24(31(34)35)9-10-26-11-15-28(16-12-26)36-21-6-22-37-29-17-13-27(14-18-29)23-30(33)32(2)20-19-25-7-4-3-5-8-25/h3-5,7-8,11-18,24H,6,9-10,19-23H2,1-2H3,(H,34,35)
InChIKeyQHSKOZYANLGLJH-UHFFFAOYSA-N
XLogP5.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.43
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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Related Compounds

CID 446400
CID 446400
CID 15983287
CID 15983287
CID 9909236
CID 9909236
CID 18007928
CID 18007928
CID 71454723
CID 71454723
CID 57339605
CID 57339605
CID 9937936
CID 9937936
CID 10432785
CID 10432785
CID 10594635
CID 10594635
CID 10644404
CID 10644404
CID 10645625
CID 10645625
CID 10720468
CID 10720468

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid?
The IUPAC name of 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid (CID 25197395) is 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid?
The canonical SMILES for 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid is CC(CCc1ccc(OCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid?
The InChIKey is QHSKOZYANLGLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-24(31(34)35)9-10-26-11-15-28(16-12-26)36-21-6-22-37-29-17-13-27(14-18-29)23-30(33)32(2)20-19-25-7-4-3-5-8-25/h3-5,7-8,11-18,24H,6,9-10,19-23H2,1-2H3,(H,34,35).
What are the key properties of 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid?
2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid has a molecular weight of 503.64 g/mol, XLogP of 5.43, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]butanoic acid is sourced from PubChem (CID 25197395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).