(2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

C18H15ClO3 — CID 20638651

IUPAC(2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(Cl)c1)C2
InChIInChI=1S/C18H15ClO3/c1-21-16-9-12-8-13(6-11-4-3-5-14(19)7-11)18(20)15(12)10-17(16)22-2/h3-7,9-10H,8H2,1-2H3/b13-6+
InChIKeySRHOYQZQHWMVOR-AWNIVKPZSA-N
MW314.77 g/mol
LogP4.18
Rot. Bonds3

About (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

(2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 20638651) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID20638651
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name(2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(Cl)c1)C2
InChIInChI=1S/C18H15ClO3/c1-21-16-9-12-8-13(6-11-4-3-5-14(19)7-11)18(20)15(12)10-17(16)22-2/h3-7,9-10H,8H2,1-2H3/b13-6+
InChIKeySRHOYQZQHWMVOR-AWNIVKPZSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 20638651) is (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(Cl)c1)C2.
What is the InChIKey of (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is SRHOYQZQHWMVOR-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-21-16-9-12-8-13(6-11-4-3-5-14(19)7-11)18(20)15(12)10-17(16)22-2/h3-7,9-10H,8H2,1-2H3/b13-6+.
What are the key properties of (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 314.77 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 20638651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).