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

C25H18Cl2N2O6 — CID 19446251

IUPACN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H18Cl2N2O6/c1-15-9-17(27)5-7-23(15)35-22-12-18(11-19(13-22)29(31)32)28-25(30)24-8-6-21(34-24)14-33-20-4-2-3-16(26)10-20/h2-13H,14H2,1H3,(H,28,30)
InChIKeyLWGLYTZZMBXUEA-UHFFFAOYSA-N
MW513.33 g/mol
LogP7.43
Rot. Bonds8

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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19446251) has the molecular formula C25H18Cl2N2O6 and a molecular weight of 513.33 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
PubChem CID19446251
Molecular FormulaC25H18Cl2N2O6
Molecular Weight513.33 g/mol
Exact Mass512.05
IUPAC NameN-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H18Cl2N2O6/c1-15-9-17(27)5-7-23(15)35-22-12-18(11-19(13-22)29(31)32)28-25(30)24-8-6-21(34-24)14-33-20-4-2-3-16(26)10-20/h2-13H,14H2,1H3,(H,28,30)
InChIKeyLWGLYTZZMBXUEA-UHFFFAOYSA-N
XLogP7.43
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.33
LogP ≤ 57.43
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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19451014
5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19452574
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19453050
5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19450681
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446179
5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19450327
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446937
5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19417043
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19463522
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461714
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19461888

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide (CID 19446251) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is LWGLYTZZMBXUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O6/c1-15-9-17(27)5-7-23(15)35-22-12-18(11-19(13-22)29(31)32)28-25(30)24-8-6-21(34-24)14-33-20-4-2-3-16(26)10-20/h2-13H,14H2,1H3,(H,28,30).
What are the key properties of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide?
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 513.33 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19446251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).