3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide

C20H15ClN2O4 — CID 52688047

IUPAC3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cccc(COc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C20H15ClN2O4/c21-18-12-17(23(25)26)9-10-19(18)27-13-14-5-4-6-15(11-14)20(24)22-16-7-2-1-3-8-16/h1-12H,13H2,(H,22,24)
InChIKeyZNBMOEGLSKOTSB-UHFFFAOYSA-N
MW382.80 g/mol
LogP5.08
Rot. Bonds6

About 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide

3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide (PubChem CID 52688047) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide
PubChem CID52688047
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cccc(COc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C20H15ClN2O4/c21-18-12-17(23(25)26)9-10-19(18)27-13-14-5-4-6-15(11-14)20(24)22-16-7-2-1-3-8-16/h1-12H,13H2,(H,22,24)
InChIKeyZNBMOEGLSKOTSB-UHFFFAOYSA-N
XLogP5.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889
[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide
CID 3859020
2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587
N-(3-acetylphenyl)-2-(2-chloro-4-nitrophenoxy)acetamide
CID 2513244
2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid
CID 51038446
4-[(2-chloro-4-cyanophenoxy)methyl]-N-phenylbenzamide
CID 8977230
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
N-(3-nitrophenyl)-3-(2-phenylethoxy)benzamide
CID 17134273

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide?
The IUPAC name of 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide (CID 52688047) is 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide?
The canonical SMILES for 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1cccc(COc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide?
The InChIKey is ZNBMOEGLSKOTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c21-18-12-17(23(25)26)9-10-19(18)27-13-14-5-4-6-15(11-14)20(24)22-16-7-2-1-3-8-16/h1-12H,13H2,(H,22,24).
What are the key properties of 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide?
3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide has a molecular weight of 382.80 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide is sourced from PubChem (CID 52688047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).