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

C21H19F2NO4 — CID 18444565

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(C)c1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H19F2NO4/c1-13-16(11-19(27-13)20(25)26)12-24(2)17-7-3-14(4-8-17)15-5-9-18(10-6-15)28-21(22)23/h3-11,21H,12H2,1-2H3,(H,25,26)
InChIKeyAKDYETVPYDYEJE-UHFFFAOYSA-N
MW387.38 g/mol
LogP5.19
Rot. Bonds7

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

4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 18444565) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID18444565
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(C)c1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H19F2NO4/c1-13-16(11-19(27-13)20(25)26)12-24(2)17-7-3-14(4-8-17)15-5-9-18(10-6-15)28-21(22)23/h3-11,21H,12H2,1-2H3,(H,25,26)
InChIKeyAKDYETVPYDYEJE-UHFFFAOYSA-N
XLogP5.19
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.38
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid with MolForge

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Related Compounds

US11261186, Example 473
CID 121447383
5-(4-(Dimethylamino)phenyl)furan-2-carboxylic acid
CID 4189538
5-[Methyl-(4-propan-2-ylphenyl)carbamoyl]furan-2-carboxylic acid
CID 120550881
4-(4'-Difluoromethoxy-biphenyl-4-ylaminomethyl)-5-methyl-furan-2-carboxylic acid
CID 18444564
5-[[3-Fluoro-1-[4-[hydroxy(phenyl)methyl]phenyl]pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
CID 24811944
5-[N-ethyl-4-[(E)-2-(5-formylfuran-2-yl)ethenyl]anilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
CID 58637512
4-([(4'-Difluoromethoxy-biphenyl-4-yl)-methyl-amino]-methyl)-5-methyl-furan-2-carboxylic acid methyl ester
CID 58824166
4-(4'-Difluoromethoxy-biphenyl-4-ylaminomethyl)-5-methylfuran-2-carboxylic acid methyl ester
CID 58824180
3-[4-[1-[4-(Trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid
CID 66787578
4-[(Cyclohexyl{2-methyl-5-[4-(trifluoromethoxy)phenyl]-3-furyl}methyl)amino]benzoic acid
CID 68512459
4-[(Cyclohexyl{2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl}methyl)amino]benzoic acid
CID 68512545
4-({Cyclohexyl[5-(4-fluorophenyl)-2-(methoxymethyl)furan-3-yl]methyl}amino)benzoic acid
CID 68514610

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid (CID 18444565) is 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN(C)c1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is AKDYETVPYDYEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-13-16(11-19(27-13)20(25)26)12-24(2)17-7-3-14(4-8-17)15-5-9-18(10-6-15)28-21(22)23/h3-11,21H,12H2,1-2H3,(H,25,26).
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 387.38 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 18444565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).