(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate

C22H18N2O6 — CID 24527021

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
SMILESNC(=O)c1ccc(COC(=O)c2ccc(COc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O6/c23-21(25)17-10-11-18(20(12-17)24(27)28)14-30-22(26)16-8-6-15(7-9-16)13-29-19-4-2-1-3-5-19/h1-12H,13-14H2,(H2,23,25)
InChIKeyLQJIQDJTCIEDAP-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.63
Rot. Bonds8

About (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate

(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate (PubChem CID 24527021) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
PubChem CID24527021
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
SMILESNC(=O)c1ccc(COC(=O)c2ccc(COc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O6/c23-21(25)17-10-11-18(20(12-17)24(27)28)14-30-22(26)16-8-6-15(7-9-16)13-29-19-4-2-1-3-5-19/h1-12H,13-14H2,(H2,23,25)
InChIKeyLQJIQDJTCIEDAP-UHFFFAOYSA-N
XLogP3.63
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.63
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

(4-carbamoyl-2-nitrophenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 37327823
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 27205466
(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
CID 27309743
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate
CID 42922242
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
CID 24526613
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
CID 27190537
(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27727548
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
4-ethyl-3-nitrobenzamide
CID 57169483

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate (CID 24527021) is (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate is NC(=O)c1ccc(COC(=O)c2ccc(COc3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate?
The InChIKey is LQJIQDJTCIEDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c23-21(25)17-10-11-18(20(12-17)24(27)28)14-30-22(26)16-8-6-15(7-9-16)13-29-19-4-2-1-3-5-19/h1-12H,13-14H2,(H2,23,25).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate?
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate has a molecular weight of 406.39 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate is sourced from PubChem (CID 24527021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).