(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one

C19H18O4 — CID 24583137

IUPAC(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESCCOc1cc(/C=C2\Cc3c(O)cccc3C2=O)ccc1OC
InChIInChI=1S/C19H18O4/c1-3-23-18-10-12(7-8-17(18)22-2)9-13-11-15-14(19(13)21)5-4-6-16(15)20/h4-10,20H,3,11H2,1-2H3/b13-9+
InChIKeyVGOVQEADZKKOIU-UKTHLTGXSA-N
MW310.35 g/mol
LogP3.62
Rot. Bonds4

About (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one

(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one (PubChem CID 24583137) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
PubChem CID24583137
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESCCOc1cc(/C=C2\Cc3c(O)cccc3C2=O)ccc1OC
InChIInChI=1S/C19H18O4/c1-3-23-18-10-12(7-8-17(18)22-2)9-13-11-15-14(19(13)21)5-4-6-16(15)20/h4-10,20H,3,11H2,1-2H3/b13-9+
InChIKeyVGOVQEADZKKOIU-UKTHLTGXSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
CID 24583172
(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 17476606
(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 52771967
(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
CID 5386986
(2Z)-4-chloro-2-[(3-fluoro-4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 60593767
4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one
CID 175378846
2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 75946858
(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447281
(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 99871922
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one
CID 24650439
(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 6280495

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one (CID 24583137) is (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one is CCOc1cc(/C=C2\Cc3c(O)cccc3C2=O)ccc1OC.
What is the InChIKey of (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The InChIKey is VGOVQEADZKKOIU-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-23-18-10-12(7-8-17(18)22-2)9-13-11-15-14(19(13)21)5-4-6-16(15)20/h4-10,20H,3,11H2,1-2H3/b13-9+.
What are the key properties of (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one has a molecular weight of 310.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one is sourced from PubChem (CID 24583137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).