N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide

C18H18N2O4 — CID 59273358

IUPACN-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide
SMILESC=Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C
InChIInChI=1S/C18H18N2O4/c1-4-13-11-15(7-10-17(13)24-12(2)3)19-18(21)14-5-8-16(9-6-14)20(22)23/h4-12H,1H2,2-3H3,(H,19,21)
InChIKeyQQJUARNYLWRBLZ-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.28
Rot. Bonds6

About N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide

N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide (PubChem CID 59273358) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide
PubChem CID59273358
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide
SMILESC=Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C
InChIInChI=1S/C18H18N2O4/c1-4-13-11-15(7-10-17(13)24-12(2)3)19-18(21)14-5-8-16(9-6-14)20(22)23/h4-12H,1H2,2-3H3,(H,19,21)
InChIKeyQQJUARNYLWRBLZ-UHFFFAOYSA-N
XLogP4.28
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.28
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

5-nitro-N-(4-nitrophenyl)-2-propan-2-yloxybenzamide
CID 139678197
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-(2-methoxy-5-nitrophenyl)-4-(2-methylpropanoylamino)benzamide
CID 55606845
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(4-nitro-2-propan-2-yloxyphenyl)acetamide
CID 86012496

Frequently Asked Questions

What is the IUPAC name of N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide?
The IUPAC name of N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide (CID 59273358) is N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide?
The canonical SMILES for N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide is C=Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C.
What is the InChIKey of N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide?
The InChIKey is QQJUARNYLWRBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-4-13-11-15(7-10-17(13)24-12(2)3)19-18(21)14-5-8-16(9-6-14)20(22)23/h4-12H,1H2,2-3H3,(H,19,21).
What are the key properties of N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide?
N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide has a molecular weight of 326.35 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenyl-4-propan-2-yloxyphenyl)-4-nitrobenzamide is sourced from PubChem (CID 59273358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).