N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C23H18ClN3O7 — CID 55366052

IUPACN-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C23H18ClN3O7/c1-2-32-16-5-7-17(8-6-16)33-20-10-3-14(24)11-18(20)25-22(28)13-26-19-9-4-15(27(30)31)12-21(19)34-23(26)29/h3-12H,2,13H2,1H3,(H,25,28)
InChIKeyVQAAPWDWASPYKE-UHFFFAOYSA-N
MW483.86 g/mol
LogP4.99
Rot. Bonds8

About N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 55366052) has the molecular formula C23H18ClN3O7 and a molecular weight of 483.86 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID55366052
Molecular FormulaC23H18ClN3O7
Molecular Weight483.86 g/mol
Exact Mass483.08
IUPAC NameN-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C23H18ClN3O7/c1-2-32-16-5-7-17(8-6-16)33-20-10-3-14(24)11-18(20)25-22(28)13-26-19-9-4-15(27(30)31)12-21(19)34-23(26)29/h3-12H,2,13H2,1H3,(H,25,28)
InChIKeyVQAAPWDWASPYKE-UHFFFAOYSA-N
XLogP4.99
TPSA125.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.86
LogP ≤ 54.99
H-Bond Donors ≤ 51
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

N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78796795
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364460
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
N-[1-(2,4-dichlorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364629
N-[6-(4-fluorophenoxy)-3-pyridinyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55993523
N-[5-chloro-2-(4-methylphenoxy)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 16561188
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(4-oxoquinolin-1-yl)acetamide
CID 60586135
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 55366052) is N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is VQAAPWDWASPYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O7/c1-2-32-16-5-7-17(8-6-16)33-20-10-3-14(24)11-18(20)25-22(28)13-26-19-9-4-15(27(30)31)12-21(19)34-23(26)29/h3-12H,2,13H2,1H3,(H,25,28).
What are the key properties of N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 483.86 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 55366052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).