1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione

C21H19NO3 — CID 170903130

IUPAC1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
SMILESCN(C)c1ccc(C(=O)CC(=O)c2ccc3ccccc3c2O)cc1
InChIInChI=1S/C21H19NO3/c1-22(2)16-10-7-15(8-11-16)19(23)13-20(24)18-12-9-14-5-3-4-6-17(14)21(18)25/h3-12,25H,13H2,1-2H3
InChIKeyBODDBGJGEKUZQK-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.07
Rot. Bonds5

About 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione

1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione (PubChem CID 170903130) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
PubChem CID170903130
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
SMILESCN(C)c1ccc(C(=O)CC(=O)c2ccc3ccccc3c2O)cc1
InChIInChI=1S/C21H19NO3/c1-22(2)16-10-7-15(8-11-16)19(23)13-20(24)18-12-9-14-5-3-4-6-17(14)21(18)25/h3-12,25H,13H2,1-2H3
InChIKeyBODDBGJGEKUZQK-UHFFFAOYSA-N
XLogP4.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium
CID 174557605
1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
CID 141317727
1-[4-(dimethylamino)phenyl]-2-isoquinolin-1-ylethanone
CID 11529405
3-[(1-hydroxynaphthalene-2-carbonyl)-methylamino]propanoic acid
CID 60988949
4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
CID 23090325
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium;trichloride
CID 174494917
4-(dimethylamino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135465938
4-(dimethylamino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 136737019
calcium bis(1-hydroxynaphthalene-2-carboxylate)
CID 139716025
1-[4-(dimethylamino)phenyl]-2-hydroxy-2-naphthalen-1-ylethanone
CID 71376759
(E)-3-[4-(dimethylamino)phenyl]-1,5-diphenylpent-2-ene-1,5-dione
CID 177497438
[2-(4-fluorophenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558914

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione (CID 170903130) is 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione is CN(C)c1ccc(C(=O)CC(=O)c2ccc3ccccc3c2O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione?
The InChIKey is BODDBGJGEKUZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-22(2)16-10-7-15(8-11-16)19(23)13-20(24)18-12-9-14-5-3-4-6-17(14)21(18)25/h3-12,25H,13H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione?
1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione has a molecular weight of 333.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione is sourced from PubChem (CID 170903130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).