2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione

C22H14O5 — CID 91010798

IUPAC2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
SMILESCC(=O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1O
InChIInChI=1S/C22H14O5/c1-12(23)17-10-13(6-8-19(17)24)20-9-7-14(27-20)11-18-21(25)15-4-2-3-5-16(15)22(18)26/h2-11,24H,1H3
InChIKeyXWNZISDLOBGCLJ-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.32
Rot. Bonds3

About 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione

2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione (PubChem CID 91010798) has the molecular formula C22H14O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
PubChem CID91010798
Molecular FormulaC22H14O5
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Name2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
SMILESCC(=O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1O
InChIInChI=1S/C22H14O5/c1-12(23)17-10-13(6-8-19(17)24)20-9-7-14(27-20)11-18-21(25)15-4-2-3-5-16(15)22(18)26/h2-11,24H,1H3
InChIKeyXWNZISDLOBGCLJ-UHFFFAOYSA-N
XLogP4.32
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126398267
2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 985055
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
2-[[5-(2-fluorophenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 5015439
N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide
CID 168893632
2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
CID 168893620
2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893652
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
1-[2-hydroxy-5-(2-methoxyphenyl)phenyl]ethanone
CID 23004893
5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid
CID 54590065
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7210965
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione (CID 91010798) is 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione is CC(=O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1O.
What is the InChIKey of 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione?
The InChIKey is XWNZISDLOBGCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5/c1-12(23)17-10-13(6-8-19(17)24)20-9-7-14(27-20)11-18-21(25)15-4-2-3-5-16(15)22(18)26/h2-11,24H,1H3.
What are the key properties of 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione?
2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione has a molecular weight of 358.35 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 91010798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).