5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C27H24N2O6 — CID 19446875

IUPAC5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccc(COc4c(C)cccc4C)o3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H24N2O6/c1-17-6-4-9-22(12-17)34-24-14-20(13-21(15-24)29(31)32)28-27(30)25-11-10-23(35-25)16-33-26-18(2)7-5-8-19(26)3/h4-15H,16H2,1-3H3,(H,28,30)
InChIKeyUIKNGVKTPZYSEF-UHFFFAOYSA-N
MW472.50 g/mol
LogP6.74
Rot. Bonds8

About 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19446875) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
PubChem CID19446875
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccc(COc4c(C)cccc4C)o3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H24N2O6/c1-17-6-4-9-22(12-17)34-24-14-20(13-21(15-24)29(31)32)28-27(30)25-11-10-23(35-25)16-33-26-18(2)7-5-8-19(26)3/h4-15H,16H2,1-3H3,(H,28,30)
InChIKeyUIKNGVKTPZYSEF-UHFFFAOYSA-N
XLogP6.74
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-6-methylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19459315
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446937
N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454532
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19461888
5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19464007
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458930
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446657
5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458705
5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19452802
5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19417043
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19446875) is 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccc(COc4c(C)cccc4C)o3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The InChIKey is UIKNGVKTPZYSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-17-6-4-9-22(12-17)34-24-14-20(13-21(15-24)29(31)32)28-27(30)25-11-10-23(35-25)16-33-26-18(2)7-5-8-19(26)3/h4-15H,16H2,1-3H3,(H,28,30).
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19446875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).