1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C16H23ClO3 — CID 62943527

IUPAC1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCCOc1cc(Cl)c2c(c1OCC)C(O)CC(C)CC2
InChIInChI=1S/C16H23ClO3/c1-4-19-14-9-12(17)11-7-6-10(3)8-13(18)15(11)16(14)20-5-2/h9-10,13,18H,4-8H2,1-3H3
InChIKeyZXTCWCYERBOCDB-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.14
Rot. Bonds4

About 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 62943527) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID62943527
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCCOc1cc(Cl)c2c(c1OCC)C(O)CC(C)CC2
InChIInChI=1S/C16H23ClO3/c1-4-19-14-9-12(17)11-7-6-10(3)8-13(18)15(11)16(14)20-5-2/h9-10,13,18H,4-8H2,1-3H3
InChIKeyZXTCWCYERBOCDB-UHFFFAOYSA-N
XLogP4.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 62943527) is 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is CCOc1cc(Cl)c2c(c1OCC)C(O)CC(C)CC2.
What is the InChIKey of 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is ZXTCWCYERBOCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-4-19-14-9-12(17)11-7-6-10(3)8-13(18)15(11)16(14)20-5-2/h9-10,13,18H,4-8H2,1-3H3.
What are the key properties of 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 298.81 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 62943527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).