4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide

C44H39NO11S2 — CID 158404154

IUPAC4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide
SMILESCOc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4cccs4)oc3C)cc2)cc1.COc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIInChI=1S/C24H21NO6S2.C20H18O5/c1-16-19(14-22(31-16)24(26)25-33(27,28)23-4-3-13-32-23)15-30-21-11-7-18(8-12-21)17-5-9-20(29-2)10-6-17;1-13-16(11-19(25-13)20(21)22)12-24-18-9-5-15(6-10-18)14-3-7-17(23-2)8-4-14/h3-14H,15H2,1-2H3,(H,25,26);3-11H,12H2,1-2H3,(H,21,22)
InChIKeyGYLVZNZLABLXDW-UHFFFAOYSA-N
MW821.93 g/mol
LogP9.56
Rot. Bonds14

About 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide

4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide (PubChem CID 158404154) has the molecular formula C44H39NO11S2 and a molecular weight of 821.93 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide
PubChem CID158404154
Molecular FormulaC44H39NO11S2
Molecular Weight821.93 g/mol
Exact Mass821.20
IUPAC Name4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide
SMILESCOc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4cccs4)oc3C)cc2)cc1.COc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIInChI=1S/C24H21NO6S2.C20H18O5/c1-16-19(14-22(31-16)24(26)25-33(27,28)23-4-3-13-32-23)15-30-21-11-7-18(8-12-21)17-5-9-20(29-2)10-6-17;1-13-16(11-19(25-13)20(21)22)12-24-18-9-5-15(6-10-18)14-3-7-17(23-2)8-4-14/h3-14H,15H2,1-2H3,(H,25,26);3-11H,12H2,1-2H3,(H,21,22)
InChIKeyGYLVZNZLABLXDW-UHFFFAOYSA-N
XLogP9.56
TPSA163.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.93
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}

Analyze 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
CID 159041040
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-N-[4-(4-methoxyphenyl)phenyl]-5-methyl-2-N-(3-morpholin-4-ylpropylsulfonyl)furan-2,4-dicarboxamide;3-morpholin-4-ylpropane-1-sulfonamide
CID 158886256
N-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]sulfonyl-2-phenylacetamide
CID 58824159
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
3-methoxy-N-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]sulfonylpropanamide
CID 58824164
4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
CID 158364687
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
4-[[5-(hydrazinecarbonyl)-2-methylfuran-3-yl]methoxy]benzamide
CID 63575000
4-[(4-phenylphenoxy)methyl]-5-(trifluoromethyl)furan-2-carboxylic acid
CID 18444588
2,5-dimethyl-N'-thiophen-2-ylsulfonylfuran-3-carbohydrazide
CID 26980778
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide?
The IUPAC name of 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide (CID 158404154) is 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide is COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4cccs4)oc3C)cc2)cc1.COc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide?
The InChIKey is GYLVZNZLABLXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6S2.C20H18O5/c1-16-19(14-22(31-16)24(26)25-33(27,28)23-4-3-13-32-23)15-30-21-11-7-18(8-12-21)17-5-9-20(29-2)10-6-17;1-13-16(11-19(25-13)20(21)22)12-24-18-9-5-15(6-10-18)14-3-7-17(23-2)8-4-14/h3-14H,15H2,1-2H3,(H,25,26);3-11H,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide?
4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide has a molecular weight of 821.93 g/mol, XLogP of 9.56, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 158404154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).