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

C30H35NO5 — CID 25198096

IUPAC3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1ccc(OCCCCOc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C30H35NO5/c1-31(20-19-24-7-3-2-4-8-24)29(32)23-26-11-16-28(17-12-26)36-22-6-5-21-35-27-14-9-25(10-15-27)13-18-30(33)34/h2-4,7-12,14-17H,5-6,13,18-23H2,1H3,(H,33,34)
InChIKeyGPMIDIVVXHTRER-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.19
Rot. Bonds15

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

3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid (PubChem CID 25198096) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid
PubChem CID25198096
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1ccc(OCCCCOc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C30H35NO5/c1-31(20-19-24-7-3-2-4-8-24)29(32)23-26-11-16-28(17-12-26)36-22-6-5-21-35-27-14-9-25(10-15-27)13-18-30(33)34/h2-4,7-12,14-17H,5-6,13,18-23H2,1H3,(H,33,34)
InChIKeyGPMIDIVVXHTRER-UHFFFAOYSA-N
XLogP5.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.19
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 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid (CID 25198096) is 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid is CN(CCc1ccccc1)C(=O)Cc1ccc(OCCCCOc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid?
The InChIKey is GPMIDIVVXHTRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-31(20-19-24-7-3-2-4-8-24)29(32)23-26-11-16-28(17-12-26)36-22-6-5-21-35-27-14-9-25(10-15-27)13-18-30(33)34/h2-4,7-12,14-17H,5-6,13,18-23H2,1H3,(H,33,34).
What are the key properties of 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid?
3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid has a molecular weight of 489.61 g/mol, XLogP of 5.19, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoic acid is sourced from PubChem (CID 25198096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).