4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate

C35H31IO9 — CID 158364687

IUPAC4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
SMILESCC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1.COC(=O)c1cc(COc2ccc(I)cc2)c(C)o1
InChIInChI=1S/C21H18O5.C14H13IO4/c1-13(22)15-3-5-16(6-4-15)17-7-9-19(10-8-17)25-12-18-11-20(21(23)24)26-14(18)2;1-9-10(7-13(19-9)14(16)17-2)8-18-12-5-3-11(15)4-6-12/h3-11H,12H2,1-2H3,(H,23,24);3-7H,8H2,1-2H3
InChIKeyGTWSVOQYEVRJPQ-UHFFFAOYSA-N
MW722.53 g/mol
LogP8.29
Rot. Bonds10

About 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate

4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate (PubChem CID 158364687) has the molecular formula C35H31IO9 and a molecular weight of 722.53 g/mol. Its IUPAC name is 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
PubChem CID158364687
Molecular FormulaC35H31IO9
Molecular Weight722.53 g/mol
Exact Mass722.10
IUPAC Name4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
SMILESCC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1.COC(=O)c1cc(COc2ccc(I)cc2)c(C)o1
InChIInChI=1S/C21H18O5.C14H13IO4/c1-13(22)15-3-5-16(6-4-15)17-7-9-19(10-8-17)25-12-18-11-20(21(23)24)26-14(18)2;1-9-10(7-13(19-9)14(16)17-2)8-18-12-5-3-11(15)4-6-12/h3-11H,12H2,1-2H3,(H,23,24);3-7H,8H2,1-2H3
InChIKeyGTWSVOQYEVRJPQ-UHFFFAOYSA-N
XLogP8.29
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.53
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
CID 158103755
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
CID 142927156
5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 142927254
4-[[5-(hydrazinecarbonyl)-2-methylfuran-3-yl]methoxy]benzamide
CID 63575000
methyl 5-[(4-acetylphenoxy)methyl]-2-methylfuran-3-carboxylate
CID 78767749
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
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
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62275317
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate?
The IUPAC name of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate (CID 158364687) is 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate is CC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1.COC(=O)c1cc(COc2ccc(I)cc2)c(C)o1.
What is the InChIKey of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate?
The InChIKey is GTWSVOQYEVRJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5.C14H13IO4/c1-13(22)15-3-5-16(6-4-15)17-7-9-19(10-8-17)25-12-18-11-20(21(23)24)26-14(18)2;1-9-10(7-13(19-9)14(16)17-2)8-18-12-5-3-11(15)4-6-12/h3-11H,12H2,1-2H3,(H,23,24);3-7H,8H2,1-2H3.
What are the key properties of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate?
4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate has a molecular weight of 722.53 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 158364687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).