5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C17H17ClO — CID 63512515

IUPAC5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESClC1CCCCc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C17H17ClO/c18-17-9-5-4-6-13-10-11-15(12-16(13)17)19-14-7-2-1-3-8-14/h1-3,7-8,10-12,17H,4-6,9H2
InChIKeyZBKGHOSFKPBSEG-UHFFFAOYSA-N
MW272.78 g/mol
LogP5.49
Rot. Bonds2

About 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63512515) has the molecular formula C17H17ClO and a molecular weight of 272.78 g/mol. Its IUPAC name is 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63512515
Molecular FormulaC17H17ClO
Molecular Weight272.78 g/mol
Exact Mass272.10
IUPAC Name5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESClC1CCCCc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C17H17ClO/c18-17-9-5-4-6-13-10-11-15(12-16(13)17)19-14-7-2-1-3-8-14/h1-3,7-8,10-12,17H,4-6,9H2
InChIKeyZBKGHOSFKPBSEG-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.78
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63512515) is 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is ClC1CCCCc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is ZBKGHOSFKPBSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO/c18-17-9-5-4-6-13-10-11-15(12-16(13)17)19-14-7-2-1-3-8-14/h1-3,7-8,10-12,17H,4-6,9H2.
What are the key properties of 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 272.78 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63512515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).