ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate

C20H21FN2O6 — CID 55878610

IUPACethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc(F)c(C)c([N+](=O)[O-])c1)c1cccc(OC)c1
InChIInChI=1S/C20H21FN2O6/c1-4-29-19(24)11-17(13-6-5-7-15(8-13)28-3)22-20(25)14-9-16(21)12(2)18(10-14)23(26)27/h5-10,17H,4,11H2,1-3H3,(H,22,25)
InChIKeyGVVWUVJPPCDUEK-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.48
Rot. Bonds8

About ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55878610) has the molecular formula C20H21FN2O6 and a molecular weight of 404.39 g/mol. Its IUPAC name is ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55878610
Molecular FormulaC20H21FN2O6
Molecular Weight404.39 g/mol
Exact Mass404.14
IUPAC Nameethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc(F)c(C)c([N+](=O)[O-])c1)c1cccc(OC)c1
InChIInChI=1S/C20H21FN2O6/c1-4-29-19(24)11-17(13-6-5-7-15(8-13)28-3)22-20(25)14-9-16(21)12(2)18(10-14)23(26)27/h5-10,17H,4,11H2,1-3H3,(H,22,25)
InChIKeyGVVWUVJPPCDUEK-UHFFFAOYSA-N
XLogP3.48
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
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 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
ethyl 3-(3-methoxyphenyl)-3-[(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 55879744
ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55876426
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
ethyl 3-[(3,4-difluorophenyl)sulfonylamino]-3-(3-methoxyphenyl)propanoate
CID 55914953
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
CID 56568203
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
CID 42584023

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate (CID 55878610) is ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)c1cc(F)c(C)c([N+](=O)[O-])c1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is GVVWUVJPPCDUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6/c1-4-29-19(24)11-17(13-6-5-7-15(8-13)28-3)22-20(25)14-9-16(21)12(2)18(10-14)23(26)27/h5-10,17H,4,11H2,1-3H3,(H,22,25).
What are the key properties of ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 404.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55878610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).