5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide

C29H28N2O7 — CID 19452444

IUPAC5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)o3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H28N2O7/c1-29(2,3)19-5-7-23(8-6-19)36-18-25-13-14-27(38-25)28(32)30-20-15-21(31(33)34)17-26(16-20)37-24-11-9-22(35-4)10-12-24/h5-17H,18H2,1-4H3,(H,30,32)
InChIKeySVBNTHVPIMYCNO-UHFFFAOYSA-N
MW516.55 g/mol
LogP7.12
Rot. Bonds9

About 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19452444) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
PubChem CID19452444
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)o3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H28N2O7/c1-29(2,3)19-5-7-23(8-6-19)36-18-25-13-14-27(38-25)28(32)30-20-15-21(31(33)34)17-26(16-20)37-24-11-9-22(35-4)10-12-24/h5-17H,18H2,1-4H3,(H,30,32)
InChIKeySVBNTHVPIMYCNO-UHFFFAOYSA-N
XLogP7.12
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[(2-methoxyphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19467582
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446179
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455492
5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19452574
5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19453214
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
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-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19465527
5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19455278
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19452444) is 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is COc1ccc(Oc2cc(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)o3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The InChIKey is SVBNTHVPIMYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-29(2,3)19-5-7-23(8-6-19)36-18-25-13-14-27(38-25)28(32)30-20-15-21(31(33)34)17-26(16-20)37-24-11-9-22(35-4)10-12-24/h5-17H,18H2,1-4H3,(H,30,32).
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19452444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).