5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid

C20H17FN2O5 — CID 42750665

IUPAC5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2cccc(F)c2)Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H17FN2O5/c21-16-5-1-3-14(9-16)11-22(13-18-7-8-19(28-18)20(24)25)12-15-4-2-6-17(10-15)23(26)27/h1-10H,11-13H2,(H,24,25)
InChIKeyDPQAGKRPGVFEBR-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.23
Rot. Bonds8

About 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid

5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 42750665) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid
PubChem CID42750665
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2cccc(F)c2)Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H17FN2O5/c21-16-5-1-3-14(9-16)11-22(13-18-7-8-19(28-18)20(24)25)12-15-4-2-6-17(10-15)23(26)27/h1-10H,11-13H2,(H,24,25)
InChIKeyDPQAGKRPGVFEBR-UHFFFAOYSA-N
XLogP4.23
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 4030904
[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4572338
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
methyl 5-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-carboxylate
CID 78807510
[5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 1200054
5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 42750653
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-N-propylfuran-2-carboxamide
CID 42753705
5-[[[2-(3-fluorophenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 84586226
5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42753699
5-[[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42753728
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111285901

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid (CID 42750665) is 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CN(Cc2cccc(F)c2)Cc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is DPQAGKRPGVFEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5/c21-16-5-1-3-14(9-16)11-22(13-18-7-8-19(28-18)20(24)25)12-15-4-2-6-17(10-15)23(26)27/h1-10H,11-13H2,(H,24,25).
What are the key properties of 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid?
5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 384.36 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 42750665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).