4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid

C20H17F2NO4 — CID 18444564

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C20H17F2NO4/c1-12-15(10-18(26-12)19(24)25)11-23-16-6-2-13(3-7-16)14-4-8-17(9-5-14)27-20(21)22/h2-10,20,23H,11H2,1H3,(H,24,25)
InChIKeyRMTSDFUOCODELU-UHFFFAOYSA-N
MW373.36 g/mol
LogP5.17
Rot. Bonds7

About 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid

4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 18444564) has the molecular formula C20H17F2NO4 and a molecular weight of 373.36 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID18444564
Molecular FormulaC20H17F2NO4
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C20H17F2NO4/c1-12-15(10-18(26-12)19(24)25)11-23-16-6-2-13(3-7-16)14-4-8-17(9-5-14)27-20(21)22/h2-10,20,23H,11H2,1H3,(H,24,25)
InChIKeyRMTSDFUOCODELU-UHFFFAOYSA-N
XLogP5.17
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid (CID 18444564) is 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNc1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is RMTSDFUOCODELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4/c1-12-15(10-18(26-12)19(24)25)11-23-16-6-2-13(3-7-16)14-4-8-17(9-5-14)27-20(21)22/h2-10,20,23H,11H2,1H3,(H,24,25).
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 373.36 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 18444564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).