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

C31H26O5 — CID 70232116

IUPAC3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1ccc(C2c3cccc(Cc4ccccc4)c3C(c3ccc4c(c3)OCO4)C2C(=O)O)cc1
InChIInChI=1S/C31H26O5/c1-34-23-13-10-20(11-14-23)27-24-9-5-8-21(16-19-6-3-2-4-7-19)28(24)29(30(27)31(32)33)22-12-15-25-26(17-22)36-18-35-25/h2-15,17,27,29-30H,16,18H2,1H3,(H,32,33)
InChIKeyJDBRPYIYQYOHJP-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.99
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 70232116) has the molecular formula C31H26O5 and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID70232116
Molecular FormulaC31H26O5
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1ccc(C2c3cccc(Cc4ccccc4)c3C(c3ccc4c(c3)OCO4)C2C(=O)O)cc1
InChIInChI=1S/C31H26O5/c1-34-23-13-10-20(11-14-23)27-24-9-5-8-21(16-19-6-3-2-4-7-19)28(24)29(30(27)31(32)33)22-12-15-25-26(17-22)36-18-35-25/h2-15,17,27,29-30H,16,18H2,1H3,(H,32,33)
InChIKeyJDBRPYIYQYOHJP-UHFFFAOYSA-N
XLogP5.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 10551317
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 59967873
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18683607
1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 10117929
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2R)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 124562382
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-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427710
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
(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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid (CID 70232116) is 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid is COc1ccc(C2c3cccc(Cc4ccccc4)c3C(c3ccc4c(c3)OCO4)C2C(=O)O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is JDBRPYIYQYOHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O5/c1-34-23-13-10-20(11-14-23)27-24-9-5-8-21(16-19-6-3-2-4-7-19)28(24)29(30(27)31(32)33)22-12-15-25-26(17-22)36-18-35-25/h2-15,17,27,29-30H,16,18H2,1H3,(H,32,33).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 478.54 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 70232116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).