2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate

C35H25BO5 — CID 144855749

IUPAC2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCOc1ccc(B(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H25BO5/c37-33-29-13-7-8-14-30(29)34(38)32-23-24(15-20-31(32)33)35(39)41-22-21-40-28-18-16-27(17-19-28)36(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-20,23H,21-22H2
InChIKeyPWCFGHBKNGVRBI-UHFFFAOYSA-N
MW536.39 g/mol
LogP4.21
Rot. Bonds8

About 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate

2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate (PubChem CID 144855749) has the molecular formula C35H25BO5 and a molecular weight of 536.39 g/mol. Its IUPAC name is 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate
PubChem CID144855749
Molecular FormulaC35H25BO5
Molecular Weight536.39 g/mol
Exact Mass536.18
IUPAC Name2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCOc1ccc(B(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H25BO5/c37-33-29-13-7-8-14-30(29)34(38)32-23-24(15-20-31(32)33)35(39)41-22-21-40-28-18-16-27(17-19-28)36(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-20,23H,21-22H2
InChIKeyPWCFGHBKNGVRBI-UHFFFAOYSA-N
XLogP4.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate
CID 10047817
[4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide
CID 140746310
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
methoxymethyl 9,10-dioxoanthracene-2-carboxylate
CID 20798432
prop-2-enyl 9,10-dioxoanthracene-2-carboxylate
CID 59816781
2-methylpropyl 9-oxofluorene-2-carboxylate
CID 24619322
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
2-phenoxyethyl 4-propan-2-yloxybenzoate
CID 23011936
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401

Frequently Asked Questions

What is the IUPAC name of 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate (CID 144855749) is 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate is O=C(OCCOc1ccc(B(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is PWCFGHBKNGVRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BO5/c37-33-29-13-7-8-14-30(29)34(38)32-23-24(15-20-31(32)33)35(39)41-22-21-40-28-18-16-27(17-19-28)36(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-20,23H,21-22H2.
What are the key properties of 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate?
2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 536.39 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 144855749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).