2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid

C24H25NO4 — CID 146858443

IUPAC2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
SMILESCCOc1ccc(-c2cccc(CNc3ccc(OCC(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C24H25NO4/c1-3-28-22-11-12-23(17(2)13-22)19-6-4-5-18(14-19)15-25-20-7-9-21(10-8-20)29-16-24(26)27/h4-14,25H,3,15-16H2,1-2H3,(H,26,27)
InChIKeySKBKMFJDBUGTQI-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.14
Rot. Bonds9

About 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid

2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid (PubChem CID 146858443) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
PubChem CID146858443
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
SMILESCCOc1ccc(-c2cccc(CNc3ccc(OCC(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C24H25NO4/c1-3-28-22-11-12-23(17(2)13-22)19-6-4-5-18(14-19)15-25-20-7-9-21(10-8-20)29-16-24(26)27/h4-14,25H,3,15-16H2,1-2H3,(H,26,27)
InChIKeySKBKMFJDBUGTQI-UHFFFAOYSA-N
XLogP5.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid
CID 118910680
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407
4-ethoxy-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126128892
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid
CID 145025084
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
4-ethoxy-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865409
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid (CID 146858443) is 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid is CCOc1ccc(-c2cccc(CNc3ccc(OCC(=O)O)cc3)c2)c(C)c1.
What is the InChIKey of 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid?
The InChIKey is SKBKMFJDBUGTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-28-22-11-12-23(17(2)13-22)19-6-4-5-18(14-19)15-25-20-7-9-21(10-8-20)29-16-24(26)27/h4-14,25H,3,15-16H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid?
2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid has a molecular weight of 391.47 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 146858443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).