[5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol

C21H18O3 — CID 156522112

IUPAC[5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
SMILESOc1cccc(C2=CC=C(c3ccc4c(c3)C=CC4C(O)O)C2)c1
InChIInChI=1S/C21H18O3/c22-18-3-1-2-13(12-18)14-4-5-15(10-14)16-6-8-19-17(11-16)7-9-20(19)21(23)24/h1-9,11-12,20-24H,10H2
InChIKeyVWEBVELMFGQCQN-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.68
Rot. Bonds3

About [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol

[5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol (PubChem CID 156522112) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol.

Molecular Properties

Compound Name[5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
PubChem CID156522112
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name[5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
SMILESOc1cccc(C2=CC=C(c3ccc4c(c3)C=CC4C(O)O)C2)c1
InChIInChI=1S/C21H18O3/c22-18-3-1-2-13(12-18)14-4-5-15(10-14)16-6-8-19-17(11-16)7-9-20(19)21(23)24/h1-9,11-12,20-24H,10H2
InChIKeyVWEBVELMFGQCQN-UHFFFAOYSA-N
XLogP3.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?
The IUPAC name of [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol (CID 156522112) is [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol.
What is the SMILES notation for [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?
The canonical SMILES for [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol is Oc1cccc(C2=CC=C(c3ccc4c(c3)C=CC4C(O)O)C2)c1.
What is the InChIKey of [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?
The InChIKey is VWEBVELMFGQCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c22-18-3-1-2-13(12-18)14-4-5-15(10-14)16-6-8-19-17(11-16)7-9-20(19)21(23)24/h1-9,11-12,20-24H,10H2.
What are the key properties of [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?
[5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol has a molecular weight of 318.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-hydroxyphenyl)cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol is sourced from PubChem (CID 156522112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).