5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide

C22H20Br2N2O5 — CID 19450446

IUPAC5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
SMILESCCC(C)c1ccc(OCc2ccc(C(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)o2)cc1
InChIInChI=1S/C22H20Br2N2O5/c1-3-13(2)14-4-6-16(7-5-14)30-12-17-8-9-20(31-17)22(27)25-21-18(23)10-15(26(28)29)11-19(21)24/h4-11,13H,3,12H2,1-2H3,(H,25,27)
InChIKeyAAVOJMVMVONPHS-UHFFFAOYSA-N
MW552.22 g/mol
LogP7.06
Rot. Bonds8

About 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide (PubChem CID 19450446) has the molecular formula C22H20Br2N2O5 and a molecular weight of 552.22 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
PubChem CID19450446
Molecular FormulaC22H20Br2N2O5
Molecular Weight552.22 g/mol
Exact Mass549.97
IUPAC Name5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
SMILESCCC(C)c1ccc(OCc2ccc(C(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)o2)cc1
InChIInChI=1S/C22H20Br2N2O5/c1-3-13(2)14-4-6-16(7-5-14)30-12-17-8-9-20(31-17)22(27)25-21-18(23)10-15(26(28)29)11-19(21)24/h4-11,13H,3,12H2,1-2H3,(H,25,27)
InChIKeyAAVOJMVMVONPHS-UHFFFAOYSA-N
XLogP7.06
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.22
LogP ≤ 57.06
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

methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448964
5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19450561
5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide
CID 19450683
5-[(4-butan-2-ylphenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19450467
5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19450681
5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
CID 725859
5-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19457031
methyl 2-[[5-[(4-butan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19450595
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448118
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448138
5-[(4-butan-2-ylphenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19450520
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide (CID 19450446) is 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)o2)cc1.
What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide?
The InChIKey is AAVOJMVMVONPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O5/c1-3-13(2)14-4-6-16(7-5-14)30-12-17-8-9-20(31-17)22(27)25-21-18(23)10-15(26(28)29)11-19(21)24/h4-11,13H,3,12H2,1-2H3,(H,25,27).
What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide?
5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide has a molecular weight of 552.22 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 19450446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).