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

C25H18ClIN2O6 — CID 19440040

IUPACN-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(Oc2cc(NC(=O)c3ccc(COc4ccc(I)cc4)o3)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C25H18ClIN2O6/c1-15-10-20(6-8-23(15)26)34-22-12-17(11-18(13-22)29(31)32)28-25(30)24-9-7-21(35-24)14-33-19-4-2-16(27)3-5-19/h2-13H,14H2,1H3,(H,28,30)
InChIKeyAVUMNBALOXAOGP-UHFFFAOYSA-N
MW604.78 g/mol
LogP7.38
Rot. Bonds8

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide (PubChem CID 19440040) has the molecular formula C25H18ClIN2O6 and a molecular weight of 604.78 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
PubChem CID19440040
Molecular FormulaC25H18ClIN2O6
Molecular Weight604.78 g/mol
Exact Mass603.99
IUPAC NameN-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(Oc2cc(NC(=O)c3ccc(COc4ccc(I)cc4)o3)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C25H18ClIN2O6/c1-15-10-20(6-8-23(15)26)34-22-12-17(11-18(13-22)29(31)32)28-25(30)24-9-7-21(35-24)14-33-19-4-2-16(27)3-5-19/h2-13H,14H2,1H3,(H,28,30)
InChIKeyAVUMNBALOXAOGP-UHFFFAOYSA-N
XLogP7.38
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19417043
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
CID 19458932
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-chloro-5-nitrophenyl)furan-2-carboxamide
CID 19417030
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-(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
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463115
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19455278
5-[(2-chloro-6-methylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19459315

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide (CID 19440040) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide is Cc1cc(Oc2cc(NC(=O)c3ccc(COc4ccc(I)cc4)o3)cc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide?
The InChIKey is AVUMNBALOXAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClIN2O6/c1-15-10-20(6-8-23(15)26)34-22-12-17(11-18(13-22)29(31)32)28-25(30)24-9-7-21(35-24)14-33-19-4-2-16(27)3-5-19/h2-13H,14H2,1H3,(H,28,30).
What are the key properties of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide?
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide has a molecular weight of 604.78 g/mol, XLogP of 7.38, 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-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19440040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).