(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid

C30H24O5 — CID 59967873

About (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 59967873) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
• PubChem CID: 59967873
• Molecular Formula: C30H24O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.16
• IUPAC Name: (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
• SMILES: O=C(O)[C@H]1[C@H](c2ccccc2OCc2ccccc2)c2ccccc2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H24O5/c31-30(32)29-27(20-14-15-25-26(16-20)35-18-34-25)21-10-4-5-11-22(21)28(29)23-12-6-7-13-24(23)33-17-19-8-2-1-3-9-19/h1-16,27-29H,17-18H2,(H,31,32)/t27-,28-,29+/m0/s1
• InChIKey: HDCFLSXLPXARME-YTCPBCGMSA-N
• XLogP: 5.97
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?

The IUPAC name of (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid (CID 59967873) is (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid.

What is the SMILES notation for (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?

The canonical SMILES for (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid is O=C(O)[C@H]1[C@H](c2ccccc2OCc2ccccc2)c2ccccc2[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?

The InChIKey is HDCFLSXLPXARME-YTCPBCGMSA-N. The full InChI is InChI=1S/C30H24O5/c31-30(32)29-27(20-14-15-25-26(16-20)35-18-34-25)21-10-4-5-11-22(21)28(29)23-12-6-7-13-24(23)33-17-19-8-2-1-3-9-19/h1-16,27-29H,17-18H2,(H,31,32)/t27-,28-,29+/m0/s1.

What are the key properties of (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 59967873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).