9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

C19H19ClO3 — CID 70674045

IUPAC9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1COC2=C1C(=O)C(=O)c1c2ccc2c1C(Cl)CCC2(C)C
InChIInChI=1S/C19H19ClO3/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12H,6-8H2,1-3H3
InChIKeyJITHEZNTCIBREK-UHFFFAOYSA-N
MW330.81 g/mol
LogP4.18
Rot. Bonds

About 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 70674045) has the molecular formula C19H19ClO3 and a molecular weight of 330.81 g/mol. Its IUPAC name is 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID70674045
Molecular FormulaC19H19ClO3
Molecular Weight330.81 g/mol
Exact Mass330.10
IUPAC Name9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1COC2=C1C(=O)C(=O)c1c2ccc2c1C(Cl)CCC2(C)C
InChIInChI=1S/C19H19ClO3/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12H,6-8H2,1-3H3
InChIKeyJITHEZNTCIBREK-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 164381
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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 70674045) is 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is CC1COC2=C1C(=O)C(=O)c1c2ccc2c1C(Cl)CCC2(C)C.
What is the InChIKey of 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is JITHEZNTCIBREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12H,6-8H2,1-3H3.
What are the key properties of 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 330.81 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 70674045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).