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'}

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

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Related Compounds

5-(4-methylphenoxy)acenaphthylene-1,2-dione
CID 54769993
4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile
CID 4558065
8-[2-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 4303036
6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 175101844
sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate
CID 23677951
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
5-methylacenaphthylene-1,2-dione
CID 13004585
3-phenoxyacenaphthylene-1,2-dione
CID 67381616
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[4-[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 59847159
1,5-bis(4-methylphenoxy)naphthalene;methane
CID 159940982

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).