2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid

C21H25NO4 — CID 119218546

IUPAC2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid
SMILESCc1cc(OC(C)C(=O)Nc2ccccc2CC(=O)O)ccc1C(C)C
InChIInChI=1S/C21H25NO4/c1-13(2)18-10-9-17(11-14(18)3)26-15(4)21(25)22-19-8-6-5-7-16(19)12-20(23)24/h5-11,13,15H,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyYACRHCZOYYZQKP-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.15
Rot. Bonds7

About 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid

2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid (PubChem CID 119218546) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid
PubChem CID119218546
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid
SMILESCc1cc(OC(C)C(=O)Nc2ccccc2CC(=O)O)ccc1C(C)C
InChIInChI=1S/C21H25NO4/c1-13(2)18-10-9-17(11-14(18)3)26-15(4)21(25)22-19-8-6-5-7-16(19)12-20(23)24/h5-11,13,15H,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyYACRHCZOYYZQKP-UHFFFAOYSA-N
XLogP4.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 53266174
N-[2-(difluoromethylsulfonyl)phenyl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 55775098
N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 120603874
N-(2-benzoyl-4-chlorophenyl)-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 53266932
(2R)-2-(3,4-dimethylphenoxy)-N-(2-methylphenyl)propanamide
CID 95077645
N-[2-(hydroxymethyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 60653440
N-(2-ethylphenyl)-2-(4-phenylphenoxy)propanamide
CID 19191511
2-(3-methyl-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 24500733
(2R)-2-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 841227
2-(3,4-dimethylphenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 53286343
2-(3,4-dimethylphenoxy)-N-(2-methoxyphenyl)propanamide
CID 17340995
2-(4-ethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 17093767

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid (CID 119218546) is 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid is Cc1cc(OC(C)C(=O)Nc2ccccc2CC(=O)O)ccc1C(C)C.
What is the InChIKey of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid?
The InChIKey is YACRHCZOYYZQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13(2)18-10-9-17(11-14(18)3)26-15(4)21(25)22-19-8-6-5-7-16(19)12-20(23)24/h5-11,13,15H,12H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid?
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid has a molecular weight of 355.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 119218546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).