4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide

C23H18ClN3O5 — CID 46570508

IUPAC4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide
SMILESO=C(Nc1cccc(NC(=O)C2CC2)c1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18ClN3O5/c24-16-8-11-21(20(12-16)27(30)31)32-19-9-6-15(7-10-19)23(29)26-18-3-1-2-17(13-18)25-22(28)14-4-5-14/h1-3,6-14H,4-5H2,(H,25,28)(H,26,29)
InChIKeyZHNZXLIEKFVKHM-UHFFFAOYSA-N
MW451.87 g/mol
LogP5.64
Rot. Bonds7

About 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide

4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide (PubChem CID 46570508) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide
PubChem CID46570508
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide
SMILESO=C(Nc1cccc(NC(=O)C2CC2)c1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18ClN3O5/c24-16-8-11-21(20(12-16)27(30)31)32-19-9-6-15(7-10-19)23(29)26-18-3-1-2-17(13-18)25-22(28)14-4-5-14/h1-3,6-14H,4-5H2,(H,25,28)(H,26,29)
InChIKeyZHNZXLIEKFVKHM-UHFFFAOYSA-N
XLogP5.64
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 55.64
H-Bond Donors ≤ 52
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)benzamide
CID 9108833
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
N'-[4-(4-chloro-2-nitrophenoxy)benzoyl]furan-2-carbohydrazide
CID 9476412
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 8527801
4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide
CID 9292915
N-[4-(2,4-dichlorophenoxy)phenyl]-3-nitrobenzamide
CID 1321722
[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
CID 26081198
4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536756
N-[3-(cyclobutanecarbonylamino)phenyl]-4-methoxybenzamide
CID 56948594

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide (CID 46570508) is 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide is O=C(Nc1cccc(NC(=O)C2CC2)c1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide?
The InChIKey is ZHNZXLIEKFVKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c24-16-8-11-21(20(12-16)27(30)31)32-19-9-6-15(7-10-19)23(29)26-18-3-1-2-17(13-18)25-22(28)14-4-5-14/h1-3,6-14H,4-5H2,(H,25,28)(H,26,29).
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide?
4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide has a molecular weight of 451.87 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide is sourced from PubChem (CID 46570508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).