methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate

C25H28O4 — CID 74058453

IUPACmethyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cc3c(cc2CO)C(C)(C)CC(=O)C3(C)C)cc1
InChIInChI=1S/C25H28O4/c1-24(2)14-22(27)25(3,4)21-12-18(19(15-26)13-20(21)24)11-8-16-6-9-17(10-7-16)23(28)29-5/h6-13,26H,14-15H2,1-5H3
InChIKeyGGPGBLOFJTVBKW-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.66
Rot. Bonds4

About methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate

methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate (PubChem CID 74058453) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
PubChem CID74058453
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namemethyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cc3c(cc2CO)C(C)(C)CC(=O)C3(C)C)cc1
InChIInChI=1S/C25H28O4/c1-24(2)14-22(27)25(3,4)21-12-18(19(15-26)13-20(21)24)11-8-16-6-9-17(10-7-16)23(28)29-5/h6-13,26H,14-15H2,1-5H3
InChIKeyGGPGBLOFJTVBKW-UHFFFAOYSA-N
XLogP4.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate with MolForge

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Related Compounds

ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 23518603
methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 74058441
ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 23518599
4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid
CID 23498955
methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 23498894
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
tris((3aS)-2,2,4,4,6,7,9,9-octamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxole);methyl 4-[(E)-2-[(3aS)-7-(bromomethyl)-2,2,4,4,9,9-hexamethyl-3a,9a-dihydrobenzo[f][1,3]benzodioxol-6-yl]ethenyl]benzoate
CID 159642134
ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065
4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 10158272
(6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalen-2-yl) acetate;ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate;ethyl 4-[(E)-2-(6-acetyloxy-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;1,1,4,4,7-pentamethyl-3H-naphthalen-2-one
CID 160858420
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate
CID 75196259

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate (CID 74058453) is methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate is COC(=O)c1ccc(C=Cc2cc3c(cc2CO)C(C)(C)CC(=O)C3(C)C)cc1.
What is the InChIKey of methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate?
The InChIKey is GGPGBLOFJTVBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-24(2)14-22(27)25(3,4)21-12-18(19(15-26)13-20(21)24)11-8-16-6-9-17(10-7-16)23(28)29-5/h6-13,26H,14-15H2,1-5H3.
What are the key properties of methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate?
methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate has a molecular weight of 392.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 74058453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).