[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate

C46H34N4O4 — CID 59449334

IUPAC[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate
SMILESCCn1c(-c2cc(OC(=O)c3ccccc3)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)c2ccccc2)nc2ccc3ccccc3c21
InChIInChI=1S/C46H34N4O4/c1-3-49-41-33-21-13-11-15-29(33)23-25-37(41)47-43(49)35-27-40(54-46(52)32-19-9-6-10-20-32)36(28-39(35)53-45(51)31-17-7-5-8-18-31)44-48-38-26-24-30-16-12-14-22-34(30)42(38)50(44)4-2/h5-28H,3-4H2,1-2H3
InChIKeySMARELMJLZUYCT-UHFFFAOYSA-N
MW706.80 g/mol
LogP10.50
Rot. Bonds8

About [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate

[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate (PubChem CID 59449334) has the molecular formula C46H34N4O4 and a molecular weight of 706.80 g/mol. Its IUPAC name is [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate
PubChem CID59449334
Molecular FormulaC46H34N4O4
Molecular Weight706.80 g/mol
Exact Mass706.26
IUPAC Name[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate
SMILESCCn1c(-c2cc(OC(=O)c3ccccc3)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)c2ccccc2)nc2ccc3ccccc3c21
InChIInChI=1S/C46H34N4O4/c1-3-49-41-33-21-13-11-15-29(33)23-25-37(41)47-43(49)35-27-40(54-46(52)32-19-9-6-10-20-32)36(28-39(35)53-45(51)31-17-7-5-8-18-31)44-48-38-26-24-30-16-12-14-22-34(30)42(38)50(44)4-2/h5-28H,3-4H2,1-2H3
InChIKeySMARELMJLZUYCT-UHFFFAOYSA-N
XLogP10.50
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate?
The IUPAC name of [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate (CID 59449334) is [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate.
What is the SMILES notation for [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate?
The canonical SMILES for [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate is CCn1c(-c2cc(OC(=O)c3ccccc3)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)c2ccccc2)nc2ccc3ccccc3c21.
What is the InChIKey of [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate?
The InChIKey is SMARELMJLZUYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O4/c1-3-49-41-33-21-13-11-15-29(33)23-25-37(41)47-43(49)35-27-40(54-46(52)32-19-9-6-10-20-32)36(28-39(35)53-45(51)31-17-7-5-8-18-31)44-48-38-26-24-30-16-12-14-22-34(30)42(38)50(44)4-2/h5-28H,3-4H2,1-2H3.
What are the key properties of [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate?
[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate has a molecular weight of 706.80 g/mol, XLogP of 10.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] benzoate is sourced from PubChem (CID 59449334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).