3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium

C24H20NO4U- — CID 163899031

IUPAC3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium
SMILESCCC(=O)c1ccc(OCc2ccc(C(O)c3cccc(C#N)c3)cc2)[c-]c1O.[U]
InChIInChI=1S/C24H20NO4.U/c1-2-22(26)21-11-10-20(13-23(21)27)29-15-16-6-8-18(9-7-16)24(28)19-5-3-4-17(12-19)14-25;/h3-12,24,27-28H,2,15H2,1H3;/q-1;
InChIKeyZYLXLQIFWDGZLN-UHFFFAOYSA-N
MW624.46 g/mol
LogP4.32
Rot. Bonds7

About 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium

3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium (PubChem CID 163899031) has the molecular formula C24H20NO4U- and a molecular weight of 624.46 g/mol. Its IUPAC name is 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium.

Molecular Properties

Compound Name3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium
PubChem CID163899031
Molecular FormulaC24H20NO4U-
Molecular Weight624.46 g/mol
Exact Mass624.19
IUPAC Name3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium
SMILESCCC(=O)c1ccc(OCc2ccc(C(O)c3cccc(C#N)c3)cc2)[c-]c1O.[U]
InChIInChI=1S/C24H20NO4.U/c1-2-22(26)21-11-10-20(13-23(21)27)29-15-16-6-8-18(9-7-16)24(28)19-5-3-4-17(12-19)14-25;/h3-12,24,27-28H,2,15H2,1H3;/q-1;
InChIKeyZYLXLQIFWDGZLN-UHFFFAOYSA-N
XLogP4.32
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699502
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036
3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
2-fluoro-5-[(2-propanoylphenoxy)methyl]benzonitrile
CID 103758745
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium?
The IUPAC name of 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium (CID 163899031) is 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium.
What is the SMILES notation for 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium?
The canonical SMILES for 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium is CCC(=O)c1ccc(OCc2ccc(C(O)c3cccc(C#N)c3)cc2)[c-]c1O.[U].
What is the InChIKey of 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium?
The InChIKey is ZYLXLQIFWDGZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO4.U/c1-2-22(26)21-11-10-20(13-23(21)27)29-15-16-6-8-18(9-7-16)24(28)19-5-3-4-17(12-19)14-25;/h3-12,24,27-28H,2,15H2,1H3;/q-1;.
What are the key properties of 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium?
3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium has a molecular weight of 624.46 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium is sourced from PubChem (CID 163899031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).