spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid

C21H14O4 — CID 151870020

IUPACspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(OC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H14O4/c22-20(23)13-9-10-14-12-24-21(17(14)11-13)15-5-1-3-7-18(15)25-19-8-4-2-6-16(19)21/h1-11H,12H2,(H,22,23)
InChIKeySMMJHFROQOJAQK-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.31
Rot. Bonds1

About spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid

spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid (PubChem CID 151870020) has the molecular formula C21H14O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Namespiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid
PubChem CID151870020
Molecular FormulaC21H14O4
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Namespiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(OC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H14O4/c22-20(23)13-9-10-14-12-24-21(17(14)11-13)15-5-1-3-7-18(15)25-19-8-4-2-6-16(19)21/h1-11H,12H2,(H,22,23)
InChIKeySMMJHFROQOJAQK-UHFFFAOYSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

spiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
CID 21240933
1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid
CID 59509474
(6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 162533143
3,3-diphenyl-1H-2-benzofuran
CID 571068
18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid
CID 70509798
1-[2-(9,9-dimethylxanthene-2-carbonyl)phenyl]ethanone
CID 171503176
3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
CID 138523708
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
(9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 46233522
(4S)-4-isocyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 168723725
4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 156818845
6,6-dimethylbenzo[c]chromene-9-carboxylic acid
CID 90880193

Frequently Asked Questions

What is the IUPAC name of spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The IUPAC name of spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid (CID 151870020) is spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1(OC2)c2ccccc2Oc2ccccc21.
What is the InChIKey of spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The InChIKey is SMMJHFROQOJAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4/c22-20(23)13-9-10-14-12-24-21(17(14)11-13)15-5-1-3-7-18(15)25-19-8-4-2-6-16(19)21/h1-11H,12H2,(H,22,23).
What are the key properties of spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 151870020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).