5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide

C22H21ClN2O5 — CID 19461861

IUPAC5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide
SMILESCCC(NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(C)cc1
InChIInChI=1S/C22H21ClN2O5/c1-3-19(15-6-4-14(2)5-7-15)24-22(26)21-11-9-17(30-21)13-29-20-10-8-16(25(27)28)12-18(20)23/h4-12,19H,3,13H2,1-2H3,(H,24,26)
InChIKeyYYYIWCYLUFCQCC-UHFFFAOYSA-N
MW428.87 g/mol
LogP5.61
Rot. Bonds8

About 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide (PubChem CID 19461861) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide
PubChem CID19461861
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide
SMILESCCC(NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(C)cc1
InChIInChI=1S/C22H21ClN2O5/c1-3-19(15-6-4-14(2)5-7-15)24-22(26)21-11-9-17(30-21)13-29-20-10-8-16(25(27)28)12-18(20)23/h4-12,19H,3,13H2,1-2H3,(H,24,26)
InChIKeyYYYIWCYLUFCQCC-UHFFFAOYSA-N
XLogP5.61
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461862
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19461875
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 7865822
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide
CID 19461877
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446361
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 19461798
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19463522
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19461860
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19461888
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 110278359
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 19463558

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide (CID 19461861) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide is CCC(NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(C)cc1.
What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide?
The InChIKey is YYYIWCYLUFCQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-3-19(15-6-4-14(2)5-7-15)24-22(26)21-11-9-17(30-21)13-29-20-10-8-16(25(27)28)12-18(20)23/h4-12,19H,3,13H2,1-2H3,(H,24,26).
What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide?
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide has a molecular weight of 428.87 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide is sourced from PubChem (CID 19461861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).