5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C16H23ClO — CID 106455999

IUPAC5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCCCOCCC1CCCc2ccccc2C1Cl
InChIInChI=1S/C16H23ClO/c1-2-11-18-12-10-14-8-5-7-13-6-3-4-9-15(13)16(14)17/h3-4,6,9,14,16H,2,5,7-8,10-12H2,1H3
InChIKeyNNXBKPSBYGTOOT-UHFFFAOYSA-N
MW266.81 g/mol
LogP4.74
Rot. Bonds5

About 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 106455999) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID106455999
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCCCOCCC1CCCc2ccccc2C1Cl
InChIInChI=1S/C16H23ClO/c1-2-11-18-12-10-14-8-5-7-13-6-3-4-9-15(13)16(14)17/h3-4,6,9,14,16H,2,5,7-8,10-12H2,1H3
InChIKeyNNXBKPSBYGTOOT-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.81
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 63459510
1-chloro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 63460579
6-[2-(2-hydroxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 79423614
1-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,3-dihydro-1H-indene
CID 104565875
5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole
CID 103013891
1-bromo-2-(2-butoxyethyl)-1,2,3,4-tetrahydronaphthalene
CID 55192835
N-ethyl-2-propoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 79575553
4-propoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 105082812
N-ethyl-6-(2-propoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63686004
1-(2-propoxyethyl)-2,3-dihydro-1H-isoindole
CID 106458136
1-chloro-2-(cyclopentylmethyl)-1,2,3,4-tetrahydronaphthalene
CID 63459329
1-chloro-2-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63460578

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 106455999) is 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CCCOCCC1CCCc2ccccc2C1Cl.
What is the InChIKey of 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is NNXBKPSBYGTOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-2-11-18-12-10-14-8-5-7-13-6-3-4-9-15(13)16(14)17/h3-4,6,9,14,16H,2,5,7-8,10-12H2,1H3.
What are the key properties of 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 266.81 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 106455999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).