N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide

C20H18N2O7 — CID 28677391

IUPACN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide
SMILESCOc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C20H18N2O7/c1-27-19-10-13(2-8-17(19)18-9-7-16(11-23)29-18)21-20(24)12-28-15-5-3-14(4-6-15)22(25)26/h2-10,23H,11-12H2,1H3,(H,21,24)
InChIKeyVJPAQSODXMDOTE-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.37
Rot. Bonds8

About N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 28677391) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID28677391
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC NameN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide
SMILESCOc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C20H18N2O7/c1-27-19-10-13(2-8-17(19)18-9-7-16(11-23)29-18)21-20(24)12-28-15-5-3-14(4-6-15)22(25)26/h2-10,23H,11-12H2,1H3,(H,21,24)
InChIKeyVJPAQSODXMDOTE-UHFFFAOYSA-N
XLogP3.37
TPSA124.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 28676973
2-(4-cyclohexylphenoxy)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]acetamide
CID 28677475
2-(4-bromophenoxy)-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]acetamide
CID 28676197
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3,5-dimethoxybenzamide
CID 28675012
2-(4-ethylphenoxy)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]acetamide
CID 28675840
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 28675834
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
2-chloro-N-[2-methoxy-4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 1313904
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide
CID 28686777
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098464

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide (CID 28677391) is N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide is COc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1-c1ccc(CO)o1.
What is the InChIKey of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is VJPAQSODXMDOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-27-19-10-13(2-8-17(19)18-9-7-16(11-23)29-18)21-20(24)12-28-15-5-3-14(4-6-15)22(25)26/h2-10,23H,11-12H2,1H3,(H,21,24).
What are the key properties of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide?
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 398.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 28677391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).