1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid

C26H24O4 — CID 70198629

IUPAC1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid
SMILESCCc1cccc2c1C1(COC(C(=O)O)(c3ccc(C)cc3)OC1)c1ccccc1-2
InChIInChI=1S/C26H24O4/c1-3-18-7-6-9-21-20-8-4-5-10-22(20)25(23(18)21)15-29-26(24(27)28,30-16-25)19-13-11-17(2)12-14-19/h4-14H,3,15-16H2,1-2H3,(H,27,28)
InChIKeyBLAJTRWSKHKHOK-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.81
Rot. Bonds3

About 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid

1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid (PubChem CID 70198629) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid.

Molecular Properties

Compound Name1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid
PubChem CID70198629
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid
SMILESCCc1cccc2c1C1(COC(C(=O)O)(c3ccc(C)cc3)OC1)c1ccccc1-2
InChIInChI=1S/C26H24O4/c1-3-18-7-6-9-21-20-8-4-5-10-22(20)25(23(18)21)15-29-26(24(27)28,30-16-25)19-13-11-17(2)12-14-19/h4-14H,3,15-16H2,1-2H3,(H,27,28)
InChIKeyBLAJTRWSKHKHOK-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid
CID 159415950
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
[5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxan-2-yl]-(4-methylphenyl)methanone
CID 159170636
propane;spiro[fluorene-9,3'-oxetane]
CID 144874508
1-[2-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]prop-2-enyl]phenyl]ethanone
CID 123749941
1-[4-[9-[4-(2-oxopropyl)phenyl]fluoren-9-yl]phenyl]propan-2-one
CID 159769253
ethane;9-(4-methylphenyl)fluoren-9-ol
CID 91233628
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
N-(9,9'-spirobi[fluorene]-1-yl)acetamide
CID 175536540
1-(4-methylphenyl)-9,9-diphenylfluorene
CID 123914511
1'-ethylspiro[benzo[b]fluorene-11,9'-fluorene]
CID 157350027
bis(2,6-diethylphenol);1,4-xylene
CID 160641052

Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid?
The IUPAC name of 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid (CID 70198629) is 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid.
What is the SMILES notation for 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid?
The canonical SMILES for 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid is CCc1cccc2c1C1(COC(C(=O)O)(c3ccc(C)cc3)OC1)c1ccccc1-2.
What is the InChIKey of 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid?
The InChIKey is BLAJTRWSKHKHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/c1-3-18-7-6-9-21-20-8-4-5-10-22(20)25(23(18)21)15-29-26(24(27)28,30-16-25)19-13-11-17(2)12-14-19/h4-14H,3,15-16H2,1-2H3,(H,27,28).
What are the key properties of 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid?
1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid has a molecular weight of 400.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-2-(4-methylphenyl)spiro[1,3-dioxane-5,9'-fluorene]-2-carboxylic acid is sourced from PubChem (CID 70198629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).