(4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione

C16H16O3 — CID 59877789

IUPAC(4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione
SMILESCOc1cccc(/C=C2/C(=O)CC(=O)C2=C(C)C)c1
InChIInChI=1S/C16H16O3/c1-10(2)16-13(14(17)9-15(16)18)8-11-5-4-6-12(7-11)19-3/h4-8H,9H2,1-3H3/b13-8-
InChIKeyHAMLBBJPPOARBU-JYRVWZFOSA-N
MW256.30 g/mol
LogP2.96
Rot. Bonds2

About (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione

(4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione (PubChem CID 59877789) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione
PubChem CID59877789
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione
SMILESCOc1cccc(/C=C2/C(=O)CC(=O)C2=C(C)C)c1
InChIInChI=1S/C16H16O3/c1-10(2)16-13(14(17)9-15(16)18)8-11-5-4-6-12(7-11)19-3/h4-8H,9H2,1-3H3/b13-8-
InChIKeyHAMLBBJPPOARBU-JYRVWZFOSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
3-(3-methoxyphenyl)-2-methylprop-2-enal
CID 54057122
3,6-dimethoxy-1-[(3-methoxyphenyl)methylidene]cyclopropa[b]naphthalene
CID 11278572
2-[(3-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064982
methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 159912770
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642810
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6263492
5-methoxy-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642958
(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal
CID 172528523
2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one
CID 68643135

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione?
The IUPAC name of (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione (CID 59877789) is (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione.
What is the SMILES notation for (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione?
The canonical SMILES for (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione is COc1cccc(/C=C2/C(=O)CC(=O)C2=C(C)C)c1.
What is the InChIKey of (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione?
The InChIKey is HAMLBBJPPOARBU-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H16O3/c1-10(2)16-13(14(17)9-15(16)18)8-11-5-4-6-12(7-11)19-3/h4-8H,9H2,1-3H3/b13-8-.
What are the key properties of (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione?
(4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione is sourced from PubChem (CID 59877789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).