3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol

C22H17ClO — CID 68942661

IUPAC3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
SMILESOc1cccc(C=C2c3ccccc3CCc3c(Cl)cccc32)c1
InChIInChI=1S/C22H17ClO/c23-22-10-4-9-19-20(22)12-11-16-6-1-2-8-18(16)21(19)14-15-5-3-7-17(24)13-15/h1-10,13-14,24H,11-12H2
InChIKeyBNTAMLHMQGFYOS-UHFFFAOYSA-N
MW332.83 g/mol
LogP5.73
Rot. Bonds1

About 3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol

3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol (PubChem CID 68942661) has the molecular formula C22H17ClO and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol.

Molecular Properties

Compound Name3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
PubChem CID68942661
Molecular FormulaC22H17ClO
Molecular Weight332.83 g/mol
Exact Mass332.10
IUPAC Name3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
SMILESOc1cccc(C=C2c3ccccc3CCc3c(Cl)cccc32)c1
InChIInChI=1S/C22H17ClO/c23-22-10-4-9-19-20(22)12-11-16-6-1-2-8-18(16)21(19)14-15-5-3-7-17(24)13-15/h1-10,13-14,24H,11-12H2
InChIKeyBNTAMLHMQGFYOS-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 3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The IUPAC name of 3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol (CID 68942661) is 3-[(7-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 3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The canonical SMILES for 3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol is Oc1cccc(C=C2c3ccccc3CCc3c(Cl)cccc32)c1.
What is the InChIKey of 3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
The InChIKey is BNTAMLHMQGFYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO/c23-22-10-4-9-19-20(22)12-11-16-6-1-2-8-18(16)21(19)14-15-5-3-7-17(24)13-15/h1-10,13-14,24H,11-12H2.
What are the key properties of 3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol?
3-[(7-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 3-[(7-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 68942661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).