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

C25H28O3 — CID 74058441

IUPACmethyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cc3c(cc2C)C(C)(C)C(=O)CC3(C)C)cc1
InChIInChI=1S/C25H28O3/c1-16-13-21-20(24(2,3)15-22(26)25(21,4)5)14-19(16)12-9-17-7-10-18(11-8-17)23(27)28-6/h7-14H,15H2,1-6H3
InChIKeyXPNDGMZWJVVQQD-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.48
Rot. Bonds3

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

methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate (PubChem CID 74058441) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
PubChem CID74058441
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Namemethyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cc3c(cc2C)C(C)(C)C(=O)CC3(C)C)cc1
InChIInChI=1S/C25H28O3/c1-16-13-21-20(24(2,3)15-22(26)25(21,4)5)14-19(16)12-9-17-7-10-18(11-8-17)23(27)28-6/h7-14H,15H2,1-6H3
InChIKeyXPNDGMZWJVVQQD-UHFFFAOYSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 23518599
methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 74058453
ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 23518603
methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 23498894
2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 69040550
4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid
CID 23498955
methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
CID 89445552
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
(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
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
4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 70455133

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate (CID 74058441) is methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate is COC(=O)c1ccc(C=Cc2cc3c(cc2C)C(C)(C)C(=O)CC3(C)C)cc1.
What is the InChIKey of methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate?
The InChIKey is XPNDGMZWJVVQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-16-13-21-20(24(2,3)15-22(26)25(21,4)5)14-19(16)12-9-17-7-10-18(11-8-17)23(27)28-6/h7-14H,15H2,1-6H3.
What are the key properties of methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate?
methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate has a molecular weight of 376.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate is sourced from PubChem (CID 74058441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).