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

C22H17ClO — CID 68937460

IUPAC4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
SMILESOc1ccc(C=C2c3ccccc3CCc3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17ClO/c23-18-9-12-21-17(14-18)8-7-16-3-1-2-4-20(16)22(21)13-15-5-10-19(24)11-6-15/h1-6,9-14,24H,7-8H2
InChIKeyAMQODVFIURJFKU-UHFFFAOYSA-N
MW332.83 g/mol
LogP5.73
Rot. Bonds1

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

4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol (PubChem CID 68937460) has the molecular formula C22H17ClO and a molecular weight of 332.83 g/mol. Its IUPAC name is 4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol.

Molecular Properties

Compound Name4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
PubChem CID68937460
Molecular FormulaC22H17ClO
Molecular Weight332.83 g/mol
Exact Mass332.10
IUPAC Name4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
SMILESOc1ccc(C=C2c3ccccc3CCc3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17ClO/c23-18-9-12-21-17(14-18)8-7-16-3-1-2-4-20(16)22(21)13-15-5-10-19(24)11-6-15/h1-6,9-14,24H,7-8H2
InChIKeyAMQODVFIURJFKU-UHFFFAOYSA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.83
LogP ≤ 55.73
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 4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The IUPAC name of 4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol (CID 68937460) is 4-[(6-chloro-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 4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The canonical SMILES for 4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol is Oc1ccc(C=C2c3ccccc3CCc3cc(Cl)ccc32)cc1.
What is the InChIKey of 4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The InChIKey is AMQODVFIURJFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO/c23-18-9-12-21-17(14-18)8-7-16-3-1-2-4-20(16)22(21)13-15-5-10-19(24)11-6-15/h1-6,9-14,24H,7-8H2.
What are the key properties of 4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol has a molecular weight of 332.83 g/mol, XLogP of 5.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol is sourced from PubChem (CID 68937460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).