(3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione

C12H10O4 — CID 82158591

IUPAC(3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione
SMILESCOc1ccccc1/C=C1\CC(=O)OC1=O
InChIInChI=1S/C12H10O4/c1-15-10-5-3-2-4-8(10)6-9-7-11(13)16-12(9)14/h2-6H,7H2,1H3/b9-6+
InChIKeySFTJPWOHECSXAI-RMKNXTFCSA-N
MW218.21 g/mol
LogP1.55
Rot. Bonds2

About (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione

(3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione (PubChem CID 82158591) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione
PubChem CID82158591
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione
SMILESCOc1ccccc1/C=C1\CC(=O)OC1=O
InChIInChI=1S/C12H10O4/c1-15-10-5-3-2-4-8(10)6-9-7-11(13)16-12(9)14/h2-6H,7H2,1H3/b9-6+
InChIKeySFTJPWOHECSXAI-RMKNXTFCSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one
CID 121461091
(3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione
CID 82158362
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione
CID 82159960
(2E)-4-methoxy-2-[(2-methoxyphenyl)methylidene]-7-methyl-3H-inden-1-one
CID 102107852
(2Z)-2-[(2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6925418
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
CID 154190116
(2Z)-4-methoxy-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 902184
(3E)-6-hydroxy-3-[(2-methoxyphenyl)methylidene]chromen-4-one
CID 162395287
3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one
CID 141445448
4-(methoxymethyl)-2-[(2-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642829
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 90965007
(3E)-3-[(2-methoxyphenyl)methylidene]oxolane
CID 166284999

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione?
The IUPAC name of (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione (CID 82158591) is (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione.
What is the SMILES notation for (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione?
The canonical SMILES for (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione is COc1ccccc1/C=C1\CC(=O)OC1=O.
What is the InChIKey of (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione?
The InChIKey is SFTJPWOHECSXAI-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10O4/c1-15-10-5-3-2-4-8(10)6-9-7-11(13)16-12(9)14/h2-6H,7H2,1H3/b9-6+.
What are the key properties of (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione?
(3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione has a molecular weight of 218.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-methoxyphenyl)methylidene]oxolane-2,5-dione is sourced from PubChem (CID 82158591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).