2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid

C28H31NO5 — CID 69115845

IUPAC2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3ccc(C(C)C)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H31NO5/c1-18(2)21-9-11-22(12-10-21)26(30)29-17-20-7-6-8-23(16-20)33-24-13-14-25(19(3)15-24)34-28(4,5)27(31)32/h6-16,18H,17H2,1-5H3,(H,29,30)(H,31,32)
InChIKeyZTQXNMIXLNRIQI-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.08
Rot. Bonds9

About 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid (PubChem CID 69115845) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
PubChem CID69115845
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3ccc(C(C)C)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H31NO5/c1-18(2)21-9-11-22(12-10-21)26(30)29-17-20-7-6-8-23(16-20)33-24-13-14-25(19(3)15-24)34-28(4,5)27(31)32/h6-16,18H,17H2,1-5H3,(H,29,30)(H,31,32)
InChIKeyZTQXNMIXLNRIQI-UHFFFAOYSA-N
XLogP6.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69115073
2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853688
2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 143058777
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid
CID 25074189
N-[(3-hydroxyphenyl)methyl]-4-propan-2-ylbenzamide
CID 47292127
N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide
CID 60739701
2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 143058601
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853612
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid (CID 69115845) is 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid is Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(C)C)cc3)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid?
The InChIKey is ZTQXNMIXLNRIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-18(2)21-9-11-22(12-10-21)26(30)29-17-20-7-6-8-23(16-20)33-24-13-14-25(19(3)15-24)34-28(4,5)27(31)32/h6-16,18H,17H2,1-5H3,(H,29,30)(H,31,32).
What are the key properties of 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid is sourced from PubChem (CID 69115845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).