5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C25H19ClN2O6 — CID 19446177

IUPAC5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCc1ccc(Oc2cc(NC(=O)c3ccc(COc4cccc(Cl)c4)o3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H19ClN2O6/c1-16-5-7-20(8-6-16)33-23-13-18(12-19(14-23)28(30)31)27-25(29)24-10-9-22(34-24)15-32-21-4-2-3-17(26)11-21/h2-14H,15H2,1H3,(H,27,29)
InChIKeyIEVSIDLXMKSAMN-UHFFFAOYSA-N
MW478.89 g/mol
LogP6.77
Rot. Bonds8

About 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19446177) has the molecular formula C25H19ClN2O6 and a molecular weight of 478.89 g/mol. Its IUPAC name is 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
PubChem CID19446177
Molecular FormulaC25H19ClN2O6
Molecular Weight478.89 g/mol
Exact Mass478.09
IUPAC Name5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCc1ccc(Oc2cc(NC(=O)c3ccc(COc4cccc(Cl)c4)o3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H19ClN2O6/c1-16-5-7-20(8-6-16)33-23-13-18(12-19(14-23)28(30)31)27-25(29)24-10-9-22(34-24)15-32-21-4-2-3-17(26)11-21/h2-14H,15H2,1H3,(H,27,29)
InChIKeyIEVSIDLXMKSAMN-UHFFFAOYSA-N
XLogP6.77
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 56.77
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-[(3-chlorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446179
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 19446251
5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19417043
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448138
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19451014
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446657
N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454532
5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458705
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455492
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458930

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19446177) is 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1ccc(Oc2cc(NC(=O)c3ccc(COc4cccc(Cl)c4)o3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The InChIKey is IEVSIDLXMKSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O6/c1-16-5-7-20(8-6-16)33-23-13-18(12-19(14-23)28(30)31)27-25(29)24-10-9-22(34-24)15-32-21-4-2-3-17(26)11-21/h2-14H,15H2,1H3,(H,27,29).
What are the key properties of 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 478.89 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19446177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).