2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid

C31H37NO5 — CID 25199456

IUPAC2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H37NO5/c1-24(31(34)35)22-26-10-14-28(15-11-26)36-20-6-7-21-37-29-16-12-27(13-17-29)23-30(33)32(2)19-18-25-8-4-3-5-9-25/h3-5,8-17,24H,6-7,18-23H2,1-2H3,(H,34,35)
InChIKeyCLUGNJBSPRTJQL-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.43
Rot. Bonds15

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

2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid (PubChem CID 25199456) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid
PubChem CID25199456
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H37NO5/c1-24(31(34)35)22-26-10-14-28(15-11-26)36-20-6-7-21-37-29-16-12-27(13-17-29)23-30(33)32(2)19-18-25-8-4-3-5-9-25/h3-5,8-17,24H,6-7,18-23H2,1-2H3,(H,34,35)
InChIKeyCLUGNJBSPRTJQL-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid (CID 25199456) is 2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid is CC(Cc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid?
The InChIKey is CLUGNJBSPRTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-24(31(34)35)22-26-10-14-28(15-11-26)36-20-6-7-21-37-29-16-12-27(13-17-29)23-30(33)32(2)19-18-25-8-4-3-5-9-25/h3-5,8-17,24H,6-7,18-23H2,1-2H3,(H,34,35).
What are the key properties of 2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid?
2-methyl-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic 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-3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid is sourced from PubChem (CID 25199456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).