4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol

C21H18O2 — CID 70927273

IUPAC4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol
SMILESOc1ccc(C(=C2CCC3C=CC=C23)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H18O2/c22-17-9-4-15(5-10-17)21(16-6-11-18(23)12-7-16)20-13-8-14-2-1-3-19(14)20/h1-7,9-12,14,22-23H,8,13H2
InChIKeyGAXBMNRXLJBXJH-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.81
Rot. Bonds2

About 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol

4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol (PubChem CID 70927273) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol
PubChem CID70927273
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol
SMILESOc1ccc(C(=C2CCC3C=CC=C23)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H18O2/c22-17-9-4-15(5-10-17)21(16-6-11-18(23)12-7-16)20-13-8-14-2-1-3-19(14)20/h1-7,9-12,14,22-23H,8,13H2
InChIKeyGAXBMNRXLJBXJH-UHFFFAOYSA-N
XLogP4.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol (CID 70927273) is 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol is Oc1ccc(C(=C2CCC3C=CC=C23)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is GAXBMNRXLJBXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c22-17-9-4-15(5-10-17)21(16-6-11-18(23)12-7-16)20-13-8-14-2-1-3-19(14)20/h1-7,9-12,14,22-23H,8,13H2.
What are the key properties of 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol?
4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 302.37 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3a-dihydro-2H-pentalen-1-ylidene-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 70927273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).