methyl 3-amino-4-(4-phenoxyanilino)benzoate

C20H18N2O3 — CID 100629896

IUPACmethyl 3-amino-4-(4-phenoxyanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(Oc3ccccc3)cc2)c(N)c1
InChIInChI=1S/C20H18N2O3/c1-24-20(23)14-7-12-19(18(21)13-14)22-15-8-10-17(11-9-15)25-16-5-3-2-4-6-16/h2-13,22H,21H2,1H3
InChIKeyZSUWBAUMYIRMGZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.59
Rot. Bonds5

About methyl 3-amino-4-(4-phenoxyanilino)benzoate

methyl 3-amino-4-(4-phenoxyanilino)benzoate (PubChem CID 100629896) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 3-amino-4-(4-phenoxyanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-phenoxyanilino)benzoate
PubChem CID100629896
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 3-amino-4-(4-phenoxyanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(Oc3ccccc3)cc2)c(N)c1
InChIInChI=1S/C20H18N2O3/c1-24-20(23)14-7-12-19(18(21)13-14)22-15-8-10-17(11-9-15)25-16-5-3-2-4-6-16/h2-13,22H,21H2,1H3
InChIKeyZSUWBAUMYIRMGZ-UHFFFAOYSA-N
XLogP4.59
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-aminoanilino)benzoate
CID 68667054
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate
CID 107586479
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
1-[4-(4-acetyl-2-aminoanilino)phenyl]ethanone
CID 82487575
methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate
CID 21195063

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-phenoxyanilino)benzoate?
The IUPAC name of methyl 3-amino-4-(4-phenoxyanilino)benzoate (CID 100629896) is methyl 3-amino-4-(4-phenoxyanilino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-phenoxyanilino)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-phenoxyanilino)benzoate is COC(=O)c1ccc(Nc2ccc(Oc3ccccc3)cc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-phenoxyanilino)benzoate?
The InChIKey is ZSUWBAUMYIRMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-24-20(23)14-7-12-19(18(21)13-14)22-15-8-10-17(11-9-15)25-16-5-3-2-4-6-16/h2-13,22H,21H2,1H3.
What are the key properties of methyl 3-amino-4-(4-phenoxyanilino)benzoate?
methyl 3-amino-4-(4-phenoxyanilino)benzoate has a molecular weight of 334.38 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-phenoxyanilino)benzoate is sourced from PubChem (CID 100629896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).