(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate

C18H15ClN2O6 — CID 27313710

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESNC(=O)c1ccc(COC(=O)CCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN2O6/c19-14-5-3-11(4-6-14)16(22)7-8-17(23)27-10-13-2-1-12(18(20)24)9-15(13)21(25)26/h1-6,9H,7-8,10H2,(H2,20,24)
InChIKeyGPWMSOYIJCRSDQ-UHFFFAOYSA-N
MW390.78 g/mol
LogP3.05
Rot. Bonds8

About (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate

(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 27313710) has the molecular formula C18H15ClN2O6 and a molecular weight of 390.78 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID27313710
Molecular FormulaC18H15ClN2O6
Molecular Weight390.78 g/mol
Exact Mass390.06
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESNC(=O)c1ccc(COC(=O)CCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN2O6/c19-14-5-3-11(4-6-14)16(22)7-8-17(23)27-10-13-2-1-12(18(20)24)9-15(13)21(25)26/h1-6,9H,7-8,10H2,(H2,20,24)
InChIKeyGPWMSOYIJCRSDQ-UHFFFAOYSA-N
XLogP3.05
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 53.05
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

bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
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1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-ethyl-3-nitrobenzamide
CID 57169483
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
CID 27314123
(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874110
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750973
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
CID 27190537
(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27727548

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate (CID 27313710) is (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate is NC(=O)c1ccc(COC(=O)CCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is GPWMSOYIJCRSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6/c19-14-5-3-11(4-6-14)16(22)7-8-17(23)27-10-13-2-1-12(18(20)24)9-15(13)21(25)26/h1-6,9H,7-8,10H2,(H2,20,24).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 390.78 g/mol, XLogP of 3.05, 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-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 27313710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).