ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate

C21H24F3N3O4 — CID 144867695

IUPACethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
SMILES[H]/N=N/c1cc(C(CC(=O)OCC)c2ccc(C(F)(F)F)c(CO)c2)cc(OC)c1NC
InChIInChI=1S/C21H24F3N3O4/c1-4-31-19(29)10-15(12-5-6-16(21(22,23)24)14(7-12)11-28)13-8-17(27-25)20(26-2)18(9-13)30-3/h5-9,15,25-26,28H,4,10-11H2,1-3H3/b27-25+
InChIKeyMPXIDGNWTBZUPJ-IMVLJIQESA-N
MW439.43 g/mol
LogP5.00
Rot. Bonds9

About ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate

ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 144867695) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
PubChem CID144867695
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Nameethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
SMILES[H]/N=N/c1cc(C(CC(=O)OCC)c2ccc(C(F)(F)F)c(CO)c2)cc(OC)c1NC
InChIInChI=1S/C21H24F3N3O4/c1-4-31-19(29)10-15(12-5-6-16(21(22,23)24)14(7-12)11-28)13-8-17(27-25)20(26-2)18(9-13)30-3/h5-9,15,25-26,28H,4,10-11H2,1-3H3/b27-25+
InChIKeyMPXIDGNWTBZUPJ-IMVLJIQESA-N
XLogP5.00
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 166852349
Fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 176993240
3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
CID 123500051
ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 123562560
ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate
CID 123656805
methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate
CID 134601316
1-[3-Amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one
CID 135141648
Benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141699
Methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142223
CID 142376401
CID 142376401
3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid
CID 144867304
Ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(1,5,2,8-dioxadiazocan-2-ylmethyl)-4-methylphenyl]propanoate
CID 144867330

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate (CID 144867695) is ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate is [H]/N=N/c1cc(C(CC(=O)OCC)c2ccc(C(F)(F)F)c(CO)c2)cc(OC)c1NC.
What is the InChIKey of ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MPXIDGNWTBZUPJ-IMVLJIQESA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-4-31-19(29)10-15(12-5-6-16(21(22,23)24)14(7-12)11-28)13-8-17(27-25)20(26-2)18(9-13)30-3/h5-9,15,25-26,28H,4,10-11H2,1-3H3/b27-25+.
What are the key properties of ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 439.43 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-diazenyl-5-methoxy-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 144867695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).