3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide

C20H15ClN2O4 — CID 1225516

IUPAC3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(COc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H15ClN2O4/c21-16-7-9-19(10-8-16)27-13-14-3-1-4-15(11-14)20(24)22-17-5-2-6-18(12-17)23(25)26/h1-12H,13H2,(H,22,24)
InChIKeyXDYDEOVKWYWPDY-UHFFFAOYSA-N
MW382.80 g/mol
LogP5.08
Rot. Bonds6

About 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide

3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide (PubChem CID 1225516) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
PubChem CID1225516
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(COc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H15ClN2O4/c21-16-7-9-19(10-8-16)27-13-14-3-1-4-15(11-14)20(24)22-17-5-2-6-18(12-17)23(25)26/h1-12H,13H2,(H,22,24)
InChIKeyXDYDEOVKWYWPDY-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-nitrophenoxy)methyl]-N-phenylbenzamide
CID 52688047
N-(3-nitrophenyl)-3-(2-phenylethoxy)benzamide
CID 17134273
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126229161
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 41065885
3-[(4-chlorophenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 4765536
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19397727
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-[(4-chlorophenyl)methoxy]-N-[3-(2-hydroxyacetyl)phenyl]benzamide
CID 23354553
2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide (CID 1225516) is 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(COc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide?
The InChIKey is XDYDEOVKWYWPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c21-16-7-9-19(10-8-16)27-13-14-3-1-4-15(11-14)20(24)22-17-5-2-6-18(12-17)23(25)26/h1-12H,13H2,(H,22,24).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide?
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide 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-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1225516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).