1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C16H22Cl2O2 — CID 63512509

IUPAC1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCCOc1cc(Cl)c2c(c1OCC)C(Cl)CC(C)CC2
InChIInChI=1S/C16H22Cl2O2/c1-4-19-14-9-12(17)11-7-6-10(3)8-13(18)15(11)16(14)20-5-2/h9-10,13H,4-8H2,1-3H3
InChIKeyCRVQRDXWXIFGAN-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.39
Rot. Bonds4

About 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63512509) has the molecular formula C16H22Cl2O2 and a molecular weight of 317.26 g/mol. Its IUPAC name is 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63512509
Molecular FormulaC16H22Cl2O2
Molecular Weight317.26 g/mol
Exact Mass316.10
IUPAC Name1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCCOc1cc(Cl)c2c(c1OCC)C(Cl)CC(C)CC2
InChIInChI=1S/C16H22Cl2O2/c1-4-19-14-9-12(17)11-7-6-10(3)8-13(18)15(11)16(14)20-5-2/h9-10,13H,4-8H2,1-3H3
InChIKeyCRVQRDXWXIFGAN-UHFFFAOYSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62943527
5-chloro-7,8-diethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62737088
5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 55223851
5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 55109229
3-chloro-4,5-diethoxyaniline
CID 13335752
8-chloro-5-ethoxy-2-methyl-3,6,7,8-tetrahydro-2H-cyclopenta[g][1]benzofuran
CID 61384799
(1S)-5-bromo-7,8-diethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417797
5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63513543
3,4,5-triethoxy-N-[(4-methylcyclohexylidene)amino]benzamide
CID 5102951
(1R)-5-bromo-7,8-diethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79014184
1-chloro-6,7-diethoxy-4-methyl-1,2,3,4-tetrahydronaphthalene
CID 113305881
5-bromo-7,8-diethoxy-N-ethyl-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417490

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63512509) is 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CCOc1cc(Cl)c2c(c1OCC)C(Cl)CC(C)CC2.
What is the InChIKey of 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is CRVQRDXWXIFGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2/c1-4-19-14-9-12(17)11-7-6-10(3)8-13(18)15(11)16(14)20-5-2/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 317.26 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63512509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).