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

C27H23ClN2O6 — CID 19417043

IUPAC5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)c3ccc(COc4ccc(Cl)c(C)c4)o3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H23ClN2O6/c1-16-8-17(2)10-23(9-16)35-24-13-19(12-20(14-24)30(32)33)29-27(31)26-7-5-22(36-26)15-34-21-4-6-25(28)18(3)11-21/h4-14H,15H2,1-3H3,(H,29,31)
InChIKeyRVBNROKEALKGJB-UHFFFAOYSA-N
MW506.94 g/mol
LogP7.39
Rot. Bonds8

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

5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19417043) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
PubChem CID19417043
Molecular FormulaC27H23ClN2O6
Molecular Weight506.94 g/mol
Exact Mass506.12
IUPAC Name5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)c3ccc(COc4ccc(Cl)c(C)c4)o3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H23ClN2O6/c1-16-8-17(2)10-23(9-16)35-24-13-19(12-20(14-24)30(32)33)29-27(31)26-7-5-22(36-26)15-34-21-4-6-25(28)18(3)11-21/h4-14H,15H2,1-3H3,(H,29,31)
InChIKeyRVBNROKEALKGJB-UHFFFAOYSA-N
XLogP7.39
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 57.39
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-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
CID 19440040
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
CID 19458932
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-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19455278
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-chloro-5-nitrophenyl)furan-2-carboxamide
CID 19417030
5-[(2-chloro-6-methylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19459315
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19451014
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446179
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446875

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19417043) is 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cc(C)cc(Oc2cc(NC(=O)c3ccc(COc4ccc(Cl)c(C)c4)o3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The InChIKey is RVBNROKEALKGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-16-8-17(2)10-23(9-16)35-24-13-19(12-20(14-24)30(32)33)29-27(31)26-7-5-22(36-26)15-34-21-4-6-25(28)18(3)11-21/h4-14H,15H2,1-3H3,(H,29,31).
What are the key properties of 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 506.94 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19417043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).