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

C22H17ClN2O5 — CID 19645148

IUPACN-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
SMILESCC(Oc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H17ClN2O5/c1-14(21(26)16-3-2-4-17(23)13-16)30-20-11-7-18(8-12-20)24-22(27)15-5-9-19(10-6-15)25(28)29/h2-14H,1H3,(H,24,27)
InChIKeyHRZRQQONTCCXCK-UHFFFAOYSA-N
MW424.84 g/mol
LogP5.15
Rot. Bonds7

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

N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide (PubChem CID 19645148) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
PubChem CID19645148
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC NameN-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
SMILESCC(Oc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H17ClN2O5/c1-14(21(26)16-3-2-4-17(23)13-16)30-20-11-7-18(8-12-20)24-22(27)15-5-9-19(10-6-15)25(28)29/h2-14H,1H3,(H,24,27)
InChIKeyHRZRQQONTCCXCK-UHFFFAOYSA-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

4-chloro-N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645145
N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 41065885
N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645248
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-methoxybenzamide
CID 19645150
4-chloro-N-[3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645135
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-2-methylbenzamide
CID 19645144
N-[4-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]thiophene-2-carboxamide
CID 1218507
(2R)-1-(3,4-difluorophenyl)-2-(4-nitrophenoxy)propan-1-one
CID 7816846
N-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 9252923
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 3888570
3,4-dichloro-N-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 1218534
N-(3-chlorophenyl)-4-propan-2-yloxybenzamide
CID 823397

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide (CID 19645148) is N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide is CC(Oc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide?
The InChIKey is HRZRQQONTCCXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-14(21(26)16-3-2-4-17(23)13-16)30-20-11-7-18(8-12-20)24-22(27)15-5-9-19(10-6-15)25(28)29/h2-14H,1H3,(H,24,27).
What are the key properties of N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide?
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-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-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 19645148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).