2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol

C27H28O2 — CID 156522122

IUPAC2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol
SMILESOC(O)Cc1ccc(C2=CC(c3ccc4c(c3)C=CC4C3CCCC3)=CC2)cc1
InChIInChI=1S/C27H28O2/c28-27(29)15-18-5-7-19(8-6-18)21-9-10-22(16-21)23-11-13-26-24(17-23)12-14-25(26)20-3-1-2-4-20/h5-8,10-14,16-17,20,25,27-29H,1-4,9,15H2
InChIKeyQSQHRPPOUWKAEO-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.71
Rot. Bonds5

About 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol

2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol (PubChem CID 156522122) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol
PubChem CID156522122
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol
SMILESOC(O)Cc1ccc(C2=CC(c3ccc4c(c3)C=CC4C3CCCC3)=CC2)cc1
InChIInChI=1S/C27H28O2/c28-27(29)15-18-5-7-19(8-6-18)21-9-10-22(16-21)23-11-13-26-24(17-23)12-14-25(26)20-3-1-2-4-20/h5-8,10-14,16-17,20,25,27-29H,1-4,9,15H2
InChIKeyQSQHRPPOUWKAEO-UHFFFAOYSA-N
XLogP5.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.71
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 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol?
The IUPAC name of 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol (CID 156522122) is 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol.
What is the SMILES notation for 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol?
The canonical SMILES for 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol is OC(O)Cc1ccc(C2=CC(c3ccc4c(c3)C=CC4C3CCCC3)=CC2)cc1.
What is the InChIKey of 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol?
The InChIKey is QSQHRPPOUWKAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c28-27(29)15-18-5-7-19(8-6-18)21-9-10-22(16-21)23-11-13-26-24(17-23)12-14-25(26)20-3-1-2-4-20/h5-8,10-14,16-17,20,25,27-29H,1-4,9,15H2.
What are the key properties of 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol?
2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol has a molecular weight of 384.52 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-cyclopentyl-1H-inden-5-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethane-1,1-diol is sourced from PubChem (CID 156522122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).