4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid

C23H25F2NO4 — CID 142927219

IUPAC4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid
SMILESC=C/C(=C\C/C=C(\C)c1ccc(N(C)Cc2cc(C(=O)O)oc2C)cc1)OC(F)F
InChIInChI=1S/C23H25F2NO4/c1-5-20(30-23(24)25)8-6-7-15(2)17-9-11-19(12-10-17)26(4)14-18-13-21(22(27)28)29-16(18)3/h5,7-13,23H,1,6,14H2,2-4H3,(H,27,28)/b15-7+,20-8+
InChIKeyAPOMBSDOHUUTQC-ZTJKHUJPSA-N
MW417.45 g/mol
LogP6.03
Rot. Bonds10

About 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid

4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 142927219) has the molecular formula C23H25F2NO4 and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID142927219
Molecular FormulaC23H25F2NO4
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Name4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid
SMILESC=C/C(=C\C/C=C(\C)c1ccc(N(C)Cc2cc(C(=O)O)oc2C)cc1)OC(F)F
InChIInChI=1S/C23H25F2NO4/c1-5-20(30-23(24)25)8-6-7-15(2)17-9-11-19(12-10-17)26(4)14-18-13-21(22(27)28)29-16(18)3/h5,7-13,23H,1,6,14H2,2-4H3,(H,27,28)/b15-7+,20-8+
InChIKeyAPOMBSDOHUUTQC-ZTJKHUJPSA-N
XLogP6.03
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 11855324
5-[[(2R)-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
CID 57529188
5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
CID 11855590
US11261186, Example 473
CID 121447383
(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]hepta-1,4,6-trien-3-one
CID 44562515
5-(4-(Dimethylamino)phenyl)furan-2-carboxylic acid
CID 4189538
methyl 3,3,3-trifluoro-2-[4-(2-furyl-N-methylcarbonylamino)phenyl]-2-hydroxypr opanoate
CID 3746517
5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]furan-2-carboxylic acid
CID 29556632
5-[Methyl-(4-propan-2-ylphenyl)carbamoyl]furan-2-carboxylic acid
CID 120550881
Ethyl 5-methyl-4-[[[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]methyl]furan-2-carboxylate
CID 17966778
4-(4'-Difluoromethoxy-biphenyl-4-ylaminomethyl)-5-methyl-furan-2-carboxylic acid
CID 18444564
4-([(4'-Difluoromethoxy-biphenyl-4-yl)-methyl-amino]-methyl)-5-methyl-furan-2-carboxylic acid
CID 18444565

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid (CID 142927219) is 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid is C=C/C(=C\C/C=C(\C)c1ccc(N(C)Cc2cc(C(=O)O)oc2C)cc1)OC(F)F.
What is the InChIKey of 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is APOMBSDOHUUTQC-ZTJKHUJPSA-N. The full InChI is InChI=1S/C23H25F2NO4/c1-5-20(30-23(24)25)8-6-7-15(2)17-9-11-19(12-10-17)26(4)14-18-13-21(22(27)28)29-16(18)3/h5,7-13,23H,1,6,14H2,2-4H3,(H,27,28)/b15-7+,20-8+.
What are the key properties of 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 417.45 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 142927219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).