2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate

C23H23O3Se- — CID 54705148

IUPAC2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate
SMILESCC1(C)CCC(C)(C)c2cc([Se]C#Cc3ccc(C(=O)O)c([O-])c3)ccc21
InChIInChI=1S/C23H24O3Se/c1-22(2)10-11-23(3,4)19-14-16(6-8-18(19)22)27-12-9-15-5-7-17(21(25)26)20(24)13-15/h5-8,13-14,24H,10-11H2,1-4H3,(H,25,26)/p-1
InChIKeyZEXOUZYXKPZYBP-UHFFFAOYSA-M
MW426.39 g/mol
LogP3.15
Rot. Bonds2

About 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate

2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate (PubChem CID 54705148) has the molecular formula C23H23O3Se- and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate.

Molecular Properties

Compound Name2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate
PubChem CID54705148
Molecular FormulaC23H23O3Se-
Molecular Weight426.39 g/mol
Exact Mass427.08
IUPAC Name2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate
SMILESCC1(C)CCC(C)(C)c2cc([Se]C#Cc3ccc(C(=O)O)c([O-])c3)ccc21
InChIInChI=1S/C23H24O3Se/c1-22(2)10-11-23(3,4)19-14-16(6-8-18(19)22)27-12-9-15-5-7-17(21(25)26)20(24)13-15/h5-8,13-14,24H,10-11H2,1-4H3,(H,25,26)/p-1
InChIKeyZEXOUZYXKPZYBP-UHFFFAOYSA-M
XLogP3.15
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid
CID 22641070
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447
2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid
CID 18357913
4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid
CID 87769351
2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid
CID 67660330
methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 159887668
4-[2-[[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]selanyl]ethynyl]-2-(2-methylpropyl)benzoic acid
CID 87788698
2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 138489974
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid
CID 22619432
(E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid
CID 22969559
2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid
CID 139804116

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate?
The IUPAC name of 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate (CID 54705148) is 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate.
What is the SMILES notation for 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate?
The canonical SMILES for 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate is CC1(C)CCC(C)(C)c2cc([Se]C#Cc3ccc(C(=O)O)c([O-])c3)ccc21.
What is the InChIKey of 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate?
The InChIKey is ZEXOUZYXKPZYBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24O3Se/c1-22(2)10-11-23(3,4)19-14-16(6-8-18(19)22)27-12-9-15-5-7-17(21(25)26)20(24)13-15/h5-8,13-14,24H,10-11H2,1-4H3,(H,25,26)/p-1.
What are the key properties of 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate?
2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate has a molecular weight of 426.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate is sourced from PubChem (CID 54705148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).