4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid

C25H27BrO3 — CID 23498955

IUPAC4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid
SMILESCc1cc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(=O)CC3(C)C)ccc1C(=O)O
InChIInChI=1S/C25H27BrO3/c1-15-10-16(7-9-19(15)23(28)29)6-8-17-11-20-21(12-18(17)14-26)25(4,5)22(27)13-24(20,2)3/h6-12H,13-14H2,1-5H3,(H,28,29)/b8-6+
InChIKeyGELWEDDUIFWFLB-SOFGYWHQSA-N
MW455.39 g/mol
LogP6.29
Rot. Bonds4

About 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid

4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid (PubChem CID 23498955) has the molecular formula C25H27BrO3 and a molecular weight of 455.39 g/mol. Its IUPAC name is 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid
PubChem CID23498955
Molecular FormulaC25H27BrO3
Molecular Weight455.39 g/mol
Exact Mass454.11
IUPAC Name4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid
SMILESCc1cc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(=O)CC3(C)C)ccc1C(=O)O
InChIInChI=1S/C25H27BrO3/c1-15-10-16(7-9-19(15)23(28)29)6-8-17-11-20-21(12-18(17)14-26)25(4,5)22(27)13-24(20,2)3/h6-12H,13-14H2,1-5H3,(H,28,29)/b8-6+
InChIKeyGELWEDDUIFWFLB-SOFGYWHQSA-N
XLogP6.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 74058453
ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 23518599
methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 74058441
(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
ethyl 4-[(E)-2-[6-acetyloxy-3-(bromomethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 23498913
4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 10158272
2-methyl-4-[2-(6-phenylnaphthalen-2-yl)ethenyl]benzoic acid
CID 67379456
2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 70007262
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
1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid
CID 10277234
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid (CID 23498955) is 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid is Cc1cc(/C=C/c2cc3c(cc2CBr)C(C)(C)C(=O)CC3(C)C)ccc1C(=O)O.
What is the InChIKey of 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid?
The InChIKey is GELWEDDUIFWFLB-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H27BrO3/c1-15-10-16(7-9-19(15)23(28)29)6-8-17-11-20-21(12-18(17)14-26)25(4,5)22(27)13-24(20,2)3/h6-12H,13-14H2,1-5H3,(H,28,29)/b8-6+.
What are the key properties of 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid?
4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid has a molecular weight of 455.39 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(bromomethyl)-5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl]ethenyl]-2-methylbenzoic acid is sourced from PubChem (CID 23498955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).