2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid

C33H24O6 — CID 169306345

IUPAC2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid
SMILESO=COC(C(=O)O)(c1ccc2c(c1)C=C(c1ccc(O)cc1)C2)c1ccc2c(c1)C=C(c1ccc(O)cc1)C2
InChIInChI=1S/C33H24O6/c34-19-39-33(32(37)38,28-7-1-22-13-24(15-26(22)17-28)20-3-9-30(35)10-4-20)29-8-2-23-14-25(16-27(23)18-29)21-5-11-31(36)12-6-21/h1-12,15-19,35-36H,13-14H2,(H,37,38)
InChIKeyWIGQASBPVDZNQE-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.79
Rot. Bonds7

About 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid

2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid (PubChem CID 169306345) has the molecular formula C33H24O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid.

Molecular Properties

Compound Name2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid
PubChem CID169306345
Molecular FormulaC33H24O6
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid
SMILESO=COC(C(=O)O)(c1ccc2c(c1)C=C(c1ccc(O)cc1)C2)c1ccc2c(c1)C=C(c1ccc(O)cc1)C2
InChIInChI=1S/C33H24O6/c34-19-39-33(32(37)38,28-7-1-22-13-24(15-26(22)17-28)20-3-9-30(35)10-4-20)29-8-2-23-14-25(16-27(23)18-29)21-5-11-31(36)12-6-21/h1-12,15-19,35-36H,13-14H2,(H,37,38)
InChIKeyWIGQASBPVDZNQE-UHFFFAOYSA-N
XLogP5.79
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid?
The IUPAC name of 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid (CID 169306345) is 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid.
What is the SMILES notation for 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid?
The canonical SMILES for 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid is O=COC(C(=O)O)(c1ccc2c(c1)C=C(c1ccc(O)cc1)C2)c1ccc2c(c1)C=C(c1ccc(O)cc1)C2.
What is the InChIKey of 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid?
The InChIKey is WIGQASBPVDZNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O6/c34-19-39-33(32(37)38,28-7-1-22-13-24(15-26(22)17-28)20-3-9-30(35)10-4-20)29-8-2-23-14-25(16-27(23)18-29)21-5-11-31(36)12-6-21/h1-12,15-19,35-36H,13-14H2,(H,37,38).
What are the key properties of 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid?
2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid has a molecular weight of 516.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxy-2,2-bis[2-(4-hydroxyphenyl)-1H-inden-5-yl]acetic acid is sourced from PubChem (CID 169306345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).