3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol

C22H17FO — CID 68937227

IUPAC3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
SMILESOc1cccc(C=C2c3ccccc3CCc3ccc(F)cc32)c1
InChIInChI=1S/C22H17FO/c23-18-11-10-17-9-8-16-5-1-2-7-20(16)22(21(17)14-18)13-15-4-3-6-19(24)12-15/h1-7,10-14,24H,8-9H2
InChIKeyPGHHVWKTYZXDOO-UHFFFAOYSA-N
MW316.38 g/mol
LogP5.22
Rot. Bonds1

About 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol

3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol (PubChem CID 68937227) has the molecular formula C22H17FO and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol.

Molecular Properties

Compound Name3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
PubChem CID68937227
Molecular FormulaC22H17FO
Molecular Weight316.38 g/mol
Exact Mass316.13
IUPAC Name3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
SMILESOc1cccc(C=C2c3ccccc3CCc3ccc(F)cc32)c1
InChIInChI=1S/C22H17FO/c23-18-11-10-17-9-8-16-5-1-2-7-20(16)22(21(17)14-18)13-15-4-3-6-19(24)12-15/h1-7,10-14,24H,8-9H2
InChIKeyPGHHVWKTYZXDOO-UHFFFAOYSA-N
XLogP5.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The IUPAC name of 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol (CID 68937227) is 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol.
What is the SMILES notation for 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The canonical SMILES for 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol is Oc1cccc(C=C2c3ccccc3CCc3ccc(F)cc32)c1.
What is the InChIKey of 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The InChIKey is PGHHVWKTYZXDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO/c23-18-11-10-17-9-8-16-5-1-2-7-20(16)22(21(17)14-18)13-15-4-3-6-19(24)12-15/h1-7,10-14,24H,8-9H2.
What are the key properties of 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol has a molecular weight of 316.38 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol is sourced from PubChem (CID 68937227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).