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

C34H27ClF3IO8 — CID 158103755

IUPAC4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(COc2ccc(I)cc2)c(C)o1.Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H14ClF3O4.C14H13IO4/c1-11-13(8-18(28-11)19(25)26)10-27-15-5-2-12(3-6-15)16-7-4-14(21)9-17(16)20(22,23)24;1-9-10(7-13(19-9)14(16)17-2)8-18-12-5-3-11(15)4-6-12/h2-9H,10H2,1H3,(H,25,26);3-7H,8H2,1-2H3
InChIKeyFPOUDIXLPYPPTA-UHFFFAOYSA-N
MW782.93 g/mol
LogP9.76
Rot. Bonds9

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

4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate (PubChem CID 158103755) has the molecular formula C34H27ClF3IO8 and a molecular weight of 782.93 g/mol. Its IUPAC name is 4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
PubChem CID158103755
Molecular FormulaC34H27ClF3IO8
Molecular Weight782.93 g/mol
Exact Mass782.04
IUPAC Name4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(COc2ccc(I)cc2)c(C)o1.Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H14ClF3O4.C14H13IO4/c1-11-13(8-18(28-11)19(25)26)10-27-15-5-2-12(3-6-15)16-7-4-14(21)9-17(16)20(22,23)24;1-9-10(7-13(19-9)14(16)17-2)8-18-12-5-3-11(15)4-6-12/h2-9H,10H2,1H3,(H,25,26);3-7H,8H2,1-2H3
InChIKeyFPOUDIXLPYPPTA-UHFFFAOYSA-N
XLogP9.76
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate?
The IUPAC name of 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) is 4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]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-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for 4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate is COC(=O)c1cc(COc2ccc(I)cc2)c(C)o1.Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate?
The InChIKey is FPOUDIXLPYPPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O4.C14H13IO4/c1-11-13(8-18(28-11)19(25)26)10-27-15-5-2-12(3-6-15)16-7-4-14(21)9-17(16)20(22,23)24;1-9-10(7-13(19-9)14(16)17-2)8-18-12-5-3-11(15)4-6-12/h2-9H,10H2,1H3,(H,25,26);3-7H,8H2,1-2H3.
What are the key properties of 4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate?
4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate has a molecular weight of 782.93 g/mol, XLogP of 9.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-2-(trifluoromethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 158103755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).