3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H23FN4O4 — CID 91532281

IUPAC3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC/C(=N\c1c(O)[nH]c(O)c1Nc1cccc(C(=O)N(C)C)c1O)c1cccc(F)c1
InChIInChI=1S/C22H23FN4O4/c1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(30)26-20(17)29)25-16-10-6-9-14(19(16)28)22(31)27(2)3/h5-11,25-26,28-30H,4H2,1-3H3/b24-15+
InChIKeyXVRGCTSRJCYQOD-BUVRLJJBSA-N
MW426.45 g/mol
LogP4.25
Rot. Bonds6

About 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 91532281) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID91532281
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC/C(=N\c1c(O)[nH]c(O)c1Nc1cccc(C(=O)N(C)C)c1O)c1cccc(F)c1
InChIInChI=1S/C22H23FN4O4/c1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(30)26-20(17)29)25-16-10-6-9-14(19(16)28)22(31)27(2)3/h5-11,25-26,28-30H,4H2,1-3H3/b24-15+
InChIKeyXVRGCTSRJCYQOD-BUVRLJJBSA-N
XLogP4.25
TPSA121.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 91532281) is 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC/C(=N\c1c(O)[nH]c(O)c1Nc1cccc(C(=O)N(C)C)c1O)c1cccc(F)c1.
What is the InChIKey of 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is XVRGCTSRJCYQOD-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(30)26-20(17)29)25-16-10-6-9-14(19(16)28)22(31)27(2)3/h5-11,25-26,28-30H,4H2,1-3H3/b24-15+.
What are the key properties of 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 426.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(3-fluorophenyl)propylideneamino]-2,5-dihydroxy-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 91532281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).