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

C27H24N2O7 — CID 19446937

IUPAC5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCOc1ccccc1Oc1cc(NC(=O)c2ccc(COc3c(C)cccc3C)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C27H24N2O7/c1-17-7-6-8-18(2)26(17)34-16-21-11-12-25(35-21)27(30)28-19-13-20(29(31)32)15-22(14-19)36-24-10-5-4-9-23(24)33-3/h4-15H,16H2,1-3H3,(H,28,30)
InChIKeySOFXMSNLXDIOKN-UHFFFAOYSA-N
MW488.50 g/mol
LogP6.44
Rot. Bonds9

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

5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19446937) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
PubChem CID19446937
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCOc1ccccc1Oc1cc(NC(=O)c2ccc(COc3c(C)cccc3C)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C27H24N2O7/c1-17-7-6-8-18(2)26(17)34-16-21-11-12-25(35-21)27(30)28-19-13-20(29(31)32)15-22(14-19)36-24-10-5-4-9-23(24)33-3/h4-15H,16H2,1-3H3,(H,28,30)
InChIKeySOFXMSNLXDIOKN-UHFFFAOYSA-N
XLogP6.44
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 56.44
H-Bond Donors ≤ 51
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

5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446875
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461714
N-(3-methoxy-5-nitrophenyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455035
5-[(2-methoxyphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19467582
5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19450327
5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19465711
5-[(2-chloro-6-methylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19459315
N-(3-methoxy-5-nitrophenyl)-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19412890
5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide
CID 19455063
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 19446251
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463175
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460915

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19446937) is 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is COc1ccccc1Oc1cc(NC(=O)c2ccc(COc3c(C)cccc3C)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The InChIKey is SOFXMSNLXDIOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-17-7-6-8-18(2)26(17)34-16-21-11-12-25(35-21)27(30)28-19-13-20(29(31)32)15-22(14-19)36-24-10-5-4-9-23(24)33-3/h4-15H,16H2,1-3H3,(H,28,30).
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19446937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).