N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide

C20H18N2O5 — CID 28671312

IUPACN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C20H18N2O5/c1-12-3-4-14(19-8-6-16(11-23)27-19)10-17(12)21-20(24)15-5-7-18(22(25)26)13(2)9-15/h3-10,23H,11H2,1-2H3,(H,21,24)
InChIKeyPZCFKFIHQKLUCM-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.22
Rot. Bonds5

About N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide

N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide (PubChem CID 28671312) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide
PubChem CID28671312
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC NameN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C20H18N2O5/c1-12-3-4-14(19-8-6-16(11-23)27-19)10-17(12)21-20(24)15-5-7-18(22(25)26)13(2)9-15/h3-10,23H,11H2,1-2H3,(H,21,24)
InChIKeyPZCFKFIHQKLUCM-UHFFFAOYSA-N
XLogP4.22
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.22
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

N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-nitrobenzamide
CID 28671110
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methylbenzamide
CID 28666706
4-bromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]benzamide
CID 28667730
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28671045
2-chloro-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-4-nitrobenzamide
CID 28671572
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide
CID 28666072
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-4-methylbenzamide
CID 28666764
N-(2,5-dimethylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103606052
4-ethoxy-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitrobenzamide
CID 28673736
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 28674491
2-chloro-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-5-iodobenzamide
CID 28668065

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide (CID 28671312) is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide is Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is PZCFKFIHQKLUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-3-4-14(19-8-6-16(11-23)27-19)10-17(12)21-20(24)15-5-7-18(22(25)26)13(2)9-15/h3-10,23H,11H2,1-2H3,(H,21,24).
What are the key properties of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide?
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 366.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 28671312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).