ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate

C18H20N2O5 — CID 75066711

IUPACethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O5/c1-3-25-18(22)17(21)16(19-14-8-4-12(2)5-9-14)13-6-10-15(11-7-13)20(23)24/h4-11,16-17,19,21H,3H2,1-2H3
InChIKeyDOYXXHAIPKKEFC-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.98
Rot. Bonds7

About ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate

ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate (PubChem CID 75066711) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
PubChem CID75066711
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O5/c1-3-25-18(22)17(21)16(19-14-8-4-12(2)5-9-14)13-6-10-15(11-7-13)20(23)24/h4-11,16-17,19,21H,3H2,1-2H3
InChIKeyDOYXXHAIPKKEFC-UHFFFAOYSA-N
XLogP2.98
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 11858783
ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
CID 75062409
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
2-(4-nitroanilino)propanamide
CID 43400796
(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102187553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate (CID 75066711) is ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate is CCOC(=O)C(O)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate?
The InChIKey is DOYXXHAIPKKEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-25-18(22)17(21)16(19-14-8-4-12(2)5-9-14)13-6-10-15(11-7-13)20(23)24/h4-11,16-17,19,21H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate?
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate has a molecular weight of 344.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 75066711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).