methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate

C22H18N2O6 — CID 10501491

IUPACmethyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H18N2O6/c1-29-22(26)19-11-10-16(24(27)28)14-20(19)23-21(25)13-15-6-5-9-18(12-15)30-17-7-3-2-4-8-17/h2-12,14H,13H2,1H3,(H,23,25)
InChIKeyMGEONROTIVOUSF-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.35
Rot. Bonds7

About methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate

methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate (PubChem CID 10501491) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
PubChem CID10501491
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Namemethyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H18N2O6/c1-29-22(26)19-11-10-16(24(27)28)14-20(19)23-21(25)13-15-6-5-9-18(12-15)30-17-7-3-2-4-8-17/h2-12,14H,13H2,1H3,(H,23,25)
InChIKeyMGEONROTIVOUSF-UHFFFAOYSA-N
XLogP4.35
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.35
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

methyl 4-chloro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
CID 10023622
(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 31668852
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 100698766
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840305
N-(2-hydroxy-5-nitrophenyl)-2-(3-methylphenyl)acetamide
CID 103863285
tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
CID 174535053
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate (CID 10501491) is methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate is COC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate?
The InChIKey is MGEONROTIVOUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-22(26)19-11-10-16(24(27)28)14-20(19)23-21(25)13-15-6-5-9-18(12-15)30-17-7-3-2-4-8-17/h2-12,14H,13H2,1H3,(H,23,25).
What are the key properties of methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate?
methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate has a molecular weight of 406.39 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate is sourced from PubChem (CID 10501491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).