(5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate

C19H23ClO5 — CID 24867698

IUPAC(5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
SMILESCCCCCCCC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIInChI=1S/C19H23ClO5/c1-4-5-6-7-8-9-13-10-14-15(11-24-13)17(22)19(3,25-12(2)21)18(23)16(14)20/h10-11H,4-9H2,1-3H3
InChIKeyXVIIHRBPXVGKRK-UHFFFAOYSA-N
MW366.84 g/mol
LogP4.11
Rot. Bonds7

About (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate

(5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate (PubChem CID 24867698) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate.

Molecular Properties

Compound Name(5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
PubChem CID24867698
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Name(5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
SMILESCCCCCCCC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIInChI=1S/C19H23ClO5/c1-4-5-6-7-8-9-13-10-14-15(11-24-13)17(22)19(3,25-12(2)21)18(23)16(14)20/h10-11H,4-9H2,1-3H3
InChIKeyXVIIHRBPXVGKRK-UHFFFAOYSA-N
XLogP4.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate?
The IUPAC name of (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate (CID 24867698) is (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate.
What is the SMILES notation for (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate?
The canonical SMILES for (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate is CCCCCCCC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1.
What is the InChIKey of (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate?
The InChIKey is XVIIHRBPXVGKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO5/c1-4-5-6-7-8-9-13-10-14-15(11-24-13)17(22)19(3,25-12(2)21)18(23)16(14)20/h10-11H,4-9H2,1-3H3.
What are the key properties of (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate?
(5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate has a molecular weight of 366.84 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate is sourced from PubChem (CID 24867698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).