5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione

C36H18O6 — CID 3090033

IUPAC5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione
SMILESO=C1C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc6c7c(cccc57)C(=O)C6=O)cc4)cc3)c3cccc1c23
InChIInChI=1S/C36H18O6/c37-33-25-5-1-3-23-29(17-15-27(31(23)25)35(33)39)41-21-11-7-19(8-12-21)20-9-13-22(14-10-20)42-30-18-16-28-32-24(30)4-2-6-26(32)34(38)36(28)40/h1-18H
InChIKeyZRJCEBBDXQMMSQ-UHFFFAOYSA-N
MW546.53 g/mol
LogP8.00
Rot. Bonds5

About 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione

5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione (PubChem CID 3090033) has the molecular formula C36H18O6 and a molecular weight of 546.53 g/mol. Its IUPAC name is 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione.

Molecular Properties

Compound Name5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione
PubChem CID3090033
Molecular FormulaC36H18O6
Molecular Weight546.53 g/mol
Exact Mass546.11
IUPAC Name5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione
SMILESO=C1C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc6c7c(cccc57)C(=O)C6=O)cc4)cc3)c3cccc1c23
InChIInChI=1S/C36H18O6/c37-33-25-5-1-3-23-29(17-15-27(31(23)25)35(33)39)41-21-11-7-19(8-12-21)20-9-13-22(14-10-20)42-30-18-16-28-32-24(30)4-2-6-26(32)34(38)36(28)40/h1-18H
InChIKeyZRJCEBBDXQMMSQ-UHFFFAOYSA-N
XLogP8.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione?
The IUPAC name of 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione (CID 3090033) is 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione.
What is the SMILES notation for 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione?
The canonical SMILES for 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione is O=C1C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc6c7c(cccc57)C(=O)C6=O)cc4)cc3)c3cccc1c23.
What is the InChIKey of 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione?
The InChIKey is ZRJCEBBDXQMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18O6/c37-33-25-5-1-3-23-29(17-15-27(31(23)25)35(33)39)41-21-11-7-19(8-12-21)20-9-13-22(14-10-20)42-30-18-16-28-32-24(30)4-2-6-26(32)34(38)36(28)40/h1-18H.
What are the key properties of 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione?
5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione has a molecular weight of 546.53 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione is sourced from PubChem (CID 3090033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).