methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate

C18H16ClN3O7 — CID 18209878

IUPACmethyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NNC(=O)COc2ccc(Cl)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O7/c1-10-5-14(3-4-15(10)19)29-9-16(23)20-21-17(24)11-6-12(18(25)28-2)8-13(7-11)22(26)27/h3-8H,9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyOZVPJXUBJBZHED-UHFFFAOYSA-N
MW421.79 g/mol
LogP2.18
Rot. Bonds6

About methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate

methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate (PubChem CID 18209878) has the molecular formula C18H16ClN3O7 and a molecular weight of 421.79 g/mol. Its IUPAC name is methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate
PubChem CID18209878
Molecular FormulaC18H16ClN3O7
Molecular Weight421.79 g/mol
Exact Mass421.07
IUPAC Namemethyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NNC(=O)COc2ccc(Cl)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O7/c1-10-5-14(3-4-15(10)19)29-9-16(23)20-21-17(24)11-6-12(18(25)28-2)8-13(7-11)22(26)27/h3-8H,9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyOZVPJXUBJBZHED-UHFFFAOYSA-N
XLogP2.18
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate
CID 5000417
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353570
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965968
2-(4-chloro-3-methylphenoxy)-N-(2-chloro-4-nitrophenyl)acetamide
CID 23770306
2-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 883750
2-(4-chloro-3-methylphenoxy)-N-(5-nitro-2-pyridinyl)acetamide
CID 4047149
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 9314835
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 24543065
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-2,5-dimethylfuran-3-carbohydrazide
CID 2715725

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate (CID 18209878) is methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NNC(=O)COc2ccc(Cl)c(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate?
The InChIKey is OZVPJXUBJBZHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O7/c1-10-5-14(3-4-15(10)19)29-9-16(23)20-21-17(24)11-6-12(18(25)28-2)8-13(7-11)22(26)27/h3-8H,9H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate?
methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate has a molecular weight of 421.79 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 18209878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).