methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate

C24H21N3O8 — CID 5000417

IUPACmethyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NNC(=O)COc2ccc(OCc3ccccc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O8/c1-33-24(30)18-11-17(12-19(13-18)27(31)32)23(29)26-25-22(28)15-35-21-9-7-20(8-10-21)34-14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,25,28)(H,26,29)
InChIKeyBKEZEADNIRRGDN-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.80
Rot. Bonds9

About methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate

methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate (PubChem CID 5000417) has the molecular formula C24H21N3O8 and a molecular weight of 479.45 g/mol. Its IUPAC name is methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate
PubChem CID5000417
Molecular FormulaC24H21N3O8
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Namemethyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NNC(=O)COc2ccc(OCc3ccccc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O8/c1-33-24(30)18-11-17(12-19(13-18)27(31)32)23(29)26-25-22(28)15-35-21-9-7-20(8-10-21)34-14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,25,28)(H,26,29)
InChIKeyBKEZEADNIRRGDN-UHFFFAOYSA-N
XLogP2.80
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate
CID 18209878
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 2650274
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
N'-[2-(3,5-dimethylphenoxy)acetyl]-4-phenylmethoxybenzohydrazide
CID 4933087
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 26850877
N'-[2-(4-nitrophenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134509
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate (CID 5000417) is methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate is COC(=O)c1cc(C(=O)NNC(=O)COc2ccc(OCc3ccccc3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate?
The InChIKey is BKEZEADNIRRGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O8/c1-33-24(30)18-11-17(12-19(13-18)27(31)32)23(29)26-25-22(28)15-35-21-9-7-20(8-10-21)34-14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,25,28)(H,26,29).
What are the key properties of methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate?
methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate has a molecular weight of 479.45 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 5000417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).