5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C14H19ClO3 — CID 55108947

IUPAC5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1cc2c(c(OC)c1OC)CCCCC2Cl
InChIInChI=1S/C14H19ClO3/c1-16-12-8-10-9(6-4-5-7-11(10)15)13(17-2)14(12)18-3/h8,11H,4-7H2,1-3H3
InChIKeyQOPQPFPBPJZUMK-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.72
Rot. Bonds3

About 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 55108947) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID55108947
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1cc2c(c(OC)c1OC)CCCCC2Cl
InChIInChI=1S/C14H19ClO3/c1-16-12-8-10-9(6-4-5-7-11(10)15)13(17-2)14(12)18-3/h8,11H,4-7H2,1-3H3
InChIKeyQOPQPFPBPJZUMK-UHFFFAOYSA-N
XLogP3.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 55108947) is 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is COc1cc2c(c(OC)c1OC)CCCCC2Cl.
What is the InChIKey of 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is QOPQPFPBPJZUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-16-12-8-10-9(6-4-5-7-11(10)15)13(17-2)14(12)18-3/h8,11H,4-7H2,1-3H3.
What are the key properties of 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 270.76 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 55108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).