5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid

C26H27NO4 — CID 4178212

IUPAC5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-26(2,19-7-4-3-5-8-19)20-11-15-22(16-12-20)31-23-17-13-21(14-18-23)27-24(28)9-6-10-25(29)30/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBWKQQUYUTDRMGF-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.00
Rot. Bonds9

About 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid

5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid (PubChem CID 4178212) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid
PubChem CID4178212
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-26(2,19-7-4-3-5-8-19)20-11-15-22(16-12-20)31-23-17-13-21(14-18-23)27-24(28)9-6-10-25(29)30/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBWKQQUYUTDRMGF-UHFFFAOYSA-N
XLogP6.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
CID 18877669
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
5-chloro-N-(4-phenoxyphenyl)pentanamide
CID 28971507
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
4-phenyl-N-[4-[4-[2-[4-[4-[(4-phenylbenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
CID 19577181
N-[4-[4-[1-[4-(4-acetamidophenoxy)phenyl]-1-phenylethyl]phenoxy]phenyl]acetamide
CID 51064300
[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
CID 3430720
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid?
The IUPAC name of 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid (CID 4178212) is 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid is CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1.
What is the InChIKey of 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid?
The InChIKey is BWKQQUYUTDRMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-26(2,19-7-4-3-5-8-19)20-11-15-22(16-12-20)31-23-17-13-21(14-18-23)27-24(28)9-6-10-25(29)30/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid?
5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid has a molecular weight of 417.51 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid is sourced from PubChem (CID 4178212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).