[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C20H21FN2O7 — CID 9125273

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N(C)Cc2ccccc2F)cc1OC
InChIInChI=1S/C20H21FN2O7/c1-4-29-18-10-16(23(26)27)14(9-17(18)28-3)20(25)30-12-19(24)22(2)11-13-7-5-6-8-15(13)21/h5-10H,4,11-12H2,1-3H3
InChIKeyCBDBGBDNOFIAJR-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.96
Rot. Bonds9

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 9125273) has the molecular formula C20H21FN2O7 and a molecular weight of 420.39 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID9125273
Molecular FormulaC20H21FN2O7
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N(C)Cc2ccccc2F)cc1OC
InChIInChI=1S/C20H21FN2O7/c1-4-29-18-10-16(23(26)27)14(9-17(18)28-3)20(25)30-12-19(24)22(2)11-13-7-5-6-8-15(13)21/h5-10H,4,11-12H2,1-3H3
InChIKeyCBDBGBDNOFIAJR-UHFFFAOYSA-N
XLogP2.96
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7560253
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583235
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 27192992
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666441
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 9125273) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N(C)Cc2ccccc2F)cc1OC.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is CBDBGBDNOFIAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O7/c1-4-29-18-10-16(23(26)27)14(9-17(18)28-3)20(25)30-12-19(24)22(2)11-13-7-5-6-8-15(13)21/h5-10H,4,11-12H2,1-3H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 420.39 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9125273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).