N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide

C22H17ClN2O5 — CID 41065885

IUPACN-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
SMILESC[C@@H](Oc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2O5/c1-14(21(26)15-5-7-17(23)8-6-15)30-20-11-9-18(10-12-20)24-22(27)16-3-2-4-19(13-16)25(28)29/h2-14H,1H3,(H,24,27)/t14-/m1/s1
InChIKeyDZQLSBMHMCNIOO-CQSZACIVSA-N
MW424.84 g/mol
LogP5.15
Rot. Bonds7

About N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide

N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide (PubChem CID 41065885) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
PubChem CID41065885
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC NameN-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
SMILESC[C@@H](Oc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2O5/c1-14(21(26)15-5-7-17(23)8-6-15)30-20-11-9-18(10-12-20)24-22(27)16-3-2-4-19(13-16)25(28)29/h2-14H,1H3,(H,24,27)/t14-/m1/s1
InChIKeyDZQLSBMHMCNIOO-CQSZACIVSA-N
XLogP5.15
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.84
LogP ≤ 55.15
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

N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645148
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 3888570
4-chloro-N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645145
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645248
3,4-dichloro-N-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 1218534
N-[4-(2,4-dichlorophenoxy)phenyl]-3-nitrobenzamide
CID 1321722
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-methoxybenzamide
CID 19645150
methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663936
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
4-chloro-N-[3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645135
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide (CID 41065885) is N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide is C[C@@H](Oc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide?
The InChIKey is DZQLSBMHMCNIOO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-14(21(26)15-5-7-17(23)8-6-15)30-20-11-9-18(10-12-20)24-22(27)16-3-2-4-19(13-16)25(28)29/h2-14H,1H3,(H,24,27)/t14-/m1/s1.
What are the key properties of N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide?
N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide has a molecular weight of 424.84 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide is sourced from PubChem (CID 41065885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).