2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione

C25H16O4 — CID 67737216

IUPAC2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione
SMILESCc1cc(C)cc(C2=c3ccc(=C4C(=O)c5ccccc5C4=O)cc3OC2=O)c1
InChIInChI=1S/C25H16O4/c1-13-9-14(2)11-16(10-13)21-19-8-7-15(12-20(19)29-25(21)28)22-23(26)17-5-3-4-6-18(17)24(22)27/h3-12H,1-2H3
InChIKeyHNPIGRLOZDYXEW-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.65
Rot. Bonds1

About 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione

2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione (PubChem CID 67737216) has the molecular formula C25H16O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione
PubChem CID67737216
Molecular FormulaC25H16O4
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione
SMILESCc1cc(C)cc(C2=c3ccc(=C4C(=O)c5ccccc5C4=O)cc3OC2=O)c1
InChIInChI=1S/C25H16O4/c1-13-9-14(2)11-16(10-13)21-19-8-7-15(12-20(19)29-25(21)28)22-23(26)17-5-3-4-6-18(17)24(22)27/h3-12H,1-2H3
InChIKeyHNPIGRLOZDYXEW-UHFFFAOYSA-N
XLogP2.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4E)-4-[4-[4-(1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]-3-phenylcyclohexa-2,5-dien-1-ylidene]-2-phenylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734479
2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 142347274
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102
2-[(4E)-4-[4-(1,3-dioxoinden-2-ylidene)-2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-3-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734391
3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione
CID 86010331
2-[(4E)-4-[4-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)-2-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyclopenta[b]naphthalene-1,3-dione
CID 171734502
1,3-dimethyl-5-(2-methylphenyl)benzene
CID 12639839
3-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione
CID 118655370
3-(4-hydroxyphenyl)-7-(4-phenylphenyl)furo[2,3-f][1]benzofuran-2,6-dione
CID 148598545
2-[4-[4-(5,6-dimethyl-1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-5,6-dimethylindene-1,3-dione
CID 171734376
5-methyl-1-benzofuran-2,3-dione
CID 56974146
6-methyl-1-benzofuran-2,3-dione
CID 14737142

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione (CID 67737216) is 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione is Cc1cc(C)cc(C2=c3ccc(=C4C(=O)c5ccccc5C4=O)cc3OC2=O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione?
The InChIKey is HNPIGRLOZDYXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O4/c1-13-9-14(2)11-16(10-13)21-19-8-7-15(12-20(19)29-25(21)28)22-23(26)17-5-3-4-6-18(17)24(22)27/h3-12H,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione?
2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione has a molecular weight of 380.40 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-2-oxo-1-benzofuran-6-ylidene]indene-1,3-dione is sourced from PubChem (CID 67737216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).