(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid

C24H20O6 — CID 70129776

IUPAC(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1ccc(C2c3cc(O)ccc3C(c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21?,22?,23-/m0/s1
InChIKeyBJSXTKDRYZUWEL-VNXZQDSDSA-N
MW404.42 g/mol
LogP4.11
Rot. Bonds4

About (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid

(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 70129776) has the molecular formula C24H20O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID70129776
Molecular FormulaC24H20O6
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1ccc(C2c3cc(O)ccc3C(c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21?,22?,23-/m0/s1
InChIKeyBJSXTKDRYZUWEL-VNXZQDSDSA-N
XLogP4.11
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18683607
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 10117929
5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18703922
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427710
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-[[5-[[(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-2-carboxy-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-1H-inden-5-yl]amino]-5-oxopentanoyl]amino]-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 142007873
1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1-benzofuran-2-yl)-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 139733804
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 18427665
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(1-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid;ethane-1,2-diamine
CID 131722234
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 59967873

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid (CID 70129776) is (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid is COc1ccc(C2c3cc(O)ccc3C(c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is BJSXTKDRYZUWEL-VNXZQDSDSA-N. The full InChI is InChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21?,22?,23-/m0/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 70129776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).