5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione

C29H18O4 — CID 54059446

IUPAC5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione
SMILESO=C1CC(=O)c2cc(Oc3ccc(Oc4ccc(C#Cc5ccccc5)cc4)cc3)ccc21
InChIInChI=1S/C29H18O4/c30-28-19-29(31)27-18-25(16-17-26(27)28)33-24-14-12-23(13-15-24)32-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-18H,19H2
InChIKeyLYPQPQYRDXESGV-UHFFFAOYSA-N
MW430.46 g/mol
LogP6.44
Rot. Bonds4

About 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione

5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione (PubChem CID 54059446) has the molecular formula C29H18O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione.

Molecular Properties

Compound Name5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione
PubChem CID54059446
Molecular FormulaC29H18O4
Molecular Weight430.46 g/mol
Exact Mass430.12
IUPAC Name5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione
SMILESO=C1CC(=O)c2cc(Oc3ccc(Oc4ccc(C#Cc5ccccc5)cc4)cc3)ccc21
InChIInChI=1S/C29H18O4/c30-28-19-29(31)27-18-25(16-17-26(27)28)33-24-14-12-23(13-15-24)32-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-18H,19H2
InChIKeyLYPQPQYRDXESGV-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
CID 4522874
3-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 158101422
4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,3-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;3-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4-phenyl-2-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 161273289
3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 89374119
2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 58078324
4-[4-[4-[3-oxo-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-3-phenyl-2-[4-(2-phenylethynyl)phenyl]-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 88904931
benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
CID 160757901
2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione
CID 101052172
2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 155220082
3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62730603

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione?
The IUPAC name of 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione (CID 54059446) is 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione.
What is the SMILES notation for 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione?
The canonical SMILES for 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione is O=C1CC(=O)c2cc(Oc3ccc(Oc4ccc(C#Cc5ccccc5)cc4)cc3)ccc21.
What is the InChIKey of 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione?
The InChIKey is LYPQPQYRDXESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18O4/c30-28-19-29(31)27-18-25(16-17-26(27)28)33-24-14-12-23(13-15-24)32-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-18H,19H2.
What are the key properties of 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione?
5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione has a molecular weight of 430.46 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione is sourced from PubChem (CID 54059446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).