2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid

C22H24O4 — CID 135251133

IUPAC2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)c(O)c1)c1ccc2c(c1)C(C)(C)COC2(C)C
InChIInChI=1S/C22H24O4/c1-13(15-6-8-16(20(24)25)19(23)11-15)14-7-9-17-18(10-14)21(2,3)12-26-22(17,4)5/h6-11,23H,1,12H2,2-5H3,(H,24,25)
InChIKeyRHUVJMVQTOUXIT-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.69
Rot. Bonds3

About 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid

2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid (PubChem CID 135251133) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid
PubChem CID135251133
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)c(O)c1)c1ccc2c(c1)C(C)(C)COC2(C)C
InChIInChI=1S/C22H24O4/c1-13(15-6-8-16(20(24)25)19(23)11-15)14-7-9-17-18(10-14)21(2,3)12-26-22(17,4)5/h6-11,23H,1,12H2,2-5H3,(H,24,25)
InChIKeyRHUVJMVQTOUXIT-UHFFFAOYSA-N
XLogP4.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid
CID 155748809
1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid
CID 59509474
1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
CID 15439040
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
4-hydroxybenzoic acid;2-hydroxyterephthalic acid
CID 174971569
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CID 14235014
N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 175159215
sodium;hydride;2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 173391917
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
5,5,8,8-tetramethyl-3-[1-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-ol
CID 69479943

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid (CID 135251133) is 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)c(O)c1)c1ccc2c(c1)C(C)(C)COC2(C)C.
What is the InChIKey of 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid?
The InChIKey is RHUVJMVQTOUXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-13(15-6-8-16(20(24)25)19(23)11-15)14-7-9-17-18(10-14)21(2,3)12-26-22(17,4)5/h6-11,23H,1,12H2,2-5H3,(H,24,25).
What are the key properties of 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid?
2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[1-(1,1,4,4-tetramethyl-3H-isochromen-6-yl)ethenyl]benzoic acid is sourced from PubChem (CID 135251133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).