(3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione

C17H12O3 — CID 2057305

IUPAC(3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione
SMILESCOc1cccc(/C=C2\C(=O)C(=O)c3ccccc32)c1
InChIInChI=1S/C17H12O3/c1-20-12-6-4-5-11(9-12)10-15-13-7-2-3-8-14(13)16(18)17(15)19/h2-10H,1H3/b15-10-
InChIKeyAIAQGVSFLKODTQ-GDNBJRDFSA-N
MW264.28 g/mol
LogP3.00
Rot. Bonds2

About (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione

(3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione (PubChem CID 2057305) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione
PubChem CID2057305
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name(3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione
SMILESCOc1cccc(/C=C2\C(=O)C(=O)c3ccccc32)c1
InChIInChI=1S/C17H12O3/c1-20-12-6-4-5-11(9-12)10-15-13-7-2-3-8-14(13)16(18)17(15)19/h2-10H,1H3/b15-10-
InChIKeyAIAQGVSFLKODTQ-GDNBJRDFSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione?
The IUPAC name of (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione (CID 2057305) is (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione.
What is the SMILES notation for (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione?
The canonical SMILES for (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione is COc1cccc(/C=C2\C(=O)C(=O)c3ccccc32)c1.
What is the InChIKey of (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione?
The InChIKey is AIAQGVSFLKODTQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12O3/c1-20-12-6-4-5-11(9-12)10-15-13-7-2-3-8-14(13)16(18)17(15)19/h2-10H,1H3/b15-10-.
What are the key properties of (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione?
(3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione has a molecular weight of 264.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-methoxyphenyl)methylidene]indene-1,2-dione is sourced from PubChem (CID 2057305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).