[5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol

C21H18O2 — CID 156522067

IUPAC[5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol
SMILESOC(O)C1C=Cc2cc(C3=CC(c4ccccc4)=CC3)ccc21
InChIInChI=1S/C21H18O2/c22-21(23)20-11-9-18-13-17(8-10-19(18)20)16-7-6-15(12-16)14-4-2-1-3-5-14/h1-6,8-13,20-23H,7H2
InChIKeyDVSXQYFPYSOUFR-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.98
Rot. Bonds3

About [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol

[5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol (PubChem CID 156522067) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol.

Molecular Properties

Compound Name[5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol
PubChem CID156522067
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name[5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol
SMILESOC(O)C1C=Cc2cc(C3=CC(c4ccccc4)=CC3)ccc21
InChIInChI=1S/C21H18O2/c22-21(23)20-11-9-18-13-17(8-10-19(18)20)16-7-6-15(12-16)14-4-2-1-3-5-14/h1-6,8-13,20-23H,7H2
InChIKeyDVSXQYFPYSOUFR-UHFFFAOYSA-N
XLogP3.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol?
The IUPAC name of [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol (CID 156522067) is [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol.
What is the SMILES notation for [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol?
The canonical SMILES for [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol is OC(O)C1C=Cc2cc(C3=CC(c4ccccc4)=CC3)ccc21.
What is the InChIKey of [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol?
The InChIKey is DVSXQYFPYSOUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c22-21(23)20-11-9-18-13-17(8-10-19(18)20)16-7-6-15(12-16)14-4-2-1-3-5-14/h1-6,8-13,20-23H,7H2.
What are the key properties of [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol?
[5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol has a molecular weight of 302.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-phenylcyclopenta-1,3-dien-1-yl)-1H-inden-1-yl]methanediol is sourced from PubChem (CID 156522067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).