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

C26H22O9 — CID 18683607

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1ccc(C2c3cc(O)ccc3C(c3ccc4c(c3)OCO4)C2C(=O)O)c(OCC(=O)O)c1
InChIInChI=1S/C26H22O9/c1-32-15-4-6-17(20(10-15)33-11-22(28)29)24-18-9-14(27)3-5-16(18)23(25(24)26(30)31)13-2-7-19-21(8-13)35-12-34-19/h2-10,23-25,27H,11-12H2,1H3,(H,28,29)(H,30,31)
InChIKeyJIKLEWPYWKYVSX-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.57
Rot. Bonds7

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

1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 18683607) has the molecular formula C26H22O9 and a molecular weight of 478.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID18683607
Molecular FormulaC26H22O9
Molecular Weight478.45 g/mol
Exact Mass478.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1ccc(C2c3cc(O)ccc3C(c3ccc4c(c3)OCO4)C2C(=O)O)c(OCC(=O)O)c1
InChIInChI=1S/C26H22O9/c1-32-15-4-6-17(20(10-15)33-11-22(28)29)24-18-9-14(27)3-5-16(18)23(25(24)26(30)31)13-2-7-19-21(8-13)35-12-34-19/h2-10,23-25,27H,11-12H2,1H3,(H,28,29)(H,30,31)
InChIKeyJIKLEWPYWKYVSX-UHFFFAOYSA-N
XLogP3.57
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
(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
(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
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427710
methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 12971681
1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 10117929
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-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 59967873
2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid
CID 10391968
4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
CID 87828309
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 163476088

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid (CID 18683607) is 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid is COc1ccc(C2c3cc(O)ccc3C(c3ccc4c(c3)OCO4)C2C(=O)O)c(OCC(=O)O)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is JIKLEWPYWKYVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O9/c1-32-15-4-6-17(20(10-15)33-11-22(28)29)24-18-9-14(27)3-5-16(18)23(25(24)26(30)31)13-2-7-19-21(8-13)35-12-34-19/h2-10,23-25,27H,11-12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 478.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 18683607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).