4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide

C19H21ClN2O5 — CID 42977352

IUPAC4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H21ClN2O5/c1-4-5-12(2)21-19(23)13-6-8-17(18(10-13)26-3)27-16-9-7-14(20)11-15(16)22(24)25/h6-12H,4-5H2,1-3H3,(H,21,23)
InChIKeyLAJSIOJFEGWNSZ-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.97
Rot. Bonds8

About 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide

4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide (PubChem CID 42977352) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
PubChem CID42977352
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H21ClN2O5/c1-4-5-12(2)21-19(23)13-6-8-17(18(10-13)26-3)27-16-9-7-14(20)11-15(16)22(24)25/h6-12H,4-5H2,1-3H3,(H,21,23)
InChIKeyLAJSIOJFEGWNSZ-UHFFFAOYSA-N
XLogP4.97
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
CID 97062743
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate
CID 41048335
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 46811183
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
4-(4-chloro-2-nitrophenoxy)-N-(2,4-difluorophenyl)-3-methoxybenzamide
CID 26681382
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide (CID 42977352) is 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide is CCCC(C)NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide?
The InChIKey is LAJSIOJFEGWNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-4-5-12(2)21-19(23)13-6-8-17(18(10-13)26-3)27-16-9-7-14(20)11-15(16)22(24)25/h6-12H,4-5H2,1-3H3,(H,21,23).
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide?
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide has a molecular weight of 392.84 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide is sourced from PubChem (CID 42977352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).