2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione

C19H13ClO4 — CID 9353065

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(Cl)c3c(c2)OCCCO3)C(=O)c2ccccc21
InChIInChI=1S/C19H13ClO4/c20-15-9-11(10-16-19(15)24-7-3-6-23-16)8-14-17(21)12-4-1-2-5-13(12)18(14)22/h1-2,4-5,8-10H,3,6-7H2
InChIKeyZIDLAUAKEQZJAY-UHFFFAOYSA-N
MW340.76 g/mol
LogP3.96
Rot. Bonds1

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione (PubChem CID 9353065) has the molecular formula C19H13ClO4 and a molecular weight of 340.76 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione
PubChem CID9353065
Molecular FormulaC19H13ClO4
Molecular Weight340.76 g/mol
Exact Mass340.05
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(Cl)c3c(c2)OCCCO3)C(=O)c2ccccc21
InChIInChI=1S/C19H13ClO4/c20-15-9-11(10-16-19(15)24-7-3-6-23-16)8-14-17(21)12-4-1-2-5-13(12)18(14)22/h1-2,4-5,8-10H,3,6-7H2
InChIKeyZIDLAUAKEQZJAY-UHFFFAOYSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 7922038
2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9368148
3-[(4Z)-4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 9041682
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 9185680
5-chloro-7-ethenyl-2,3-dihydro-1,4-benzodioxine
CID 64665956
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate
CID 47011793
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 8937857
(5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247718
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9426614
(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide
CID 9171719

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione (CID 9353065) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2cc(Cl)c3c(c2)OCCCO3)C(=O)c2ccccc21.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione?
The InChIKey is ZIDLAUAKEQZJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO4/c20-15-9-11(10-16-19(15)24-7-3-6-23-16)8-14-17(21)12-4-1-2-5-13(12)18(14)22/h1-2,4-5,8-10H,3,6-7H2.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione has a molecular weight of 340.76 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 9353065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).