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

C46H33ClN4O4 — CID 59449358

IUPAC[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate
SMILESCCn1c(-c2cc(OC(=O)c3ccc(Cl)cc3)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)c2ccccc2)nc2ccc3ccccc3c21
InChIInChI=1S/C46H33ClN4O4/c1-3-50-41-33-16-10-8-12-28(33)20-24-37(41)48-43(50)35-27-40(55-46(53)31-18-22-32(47)23-19-31)36(26-39(35)54-45(52)30-14-6-5-7-15-30)44-49-38-25-21-29-13-9-11-17-34(29)42(38)51(44)4-2/h5-27H,3-4H2,1-2H3
InChIKeyYCSZJOLXADSHCV-UHFFFAOYSA-N
MW741.25 g/mol
LogP11.16
Rot. Bonds8

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

[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate (PubChem CID 59449358) has the molecular formula C46H33ClN4O4 and a molecular weight of 741.25 g/mol. Its IUPAC name is [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate
PubChem CID59449358
Molecular FormulaC46H33ClN4O4
Molecular Weight741.25 g/mol
Exact Mass740.22
IUPAC Name[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate
SMILESCCn1c(-c2cc(OC(=O)c3ccc(Cl)cc3)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)c2ccccc2)nc2ccc3ccccc3c21
InChIInChI=1S/C46H33ClN4O4/c1-3-50-41-33-16-10-8-12-28(33)20-24-37(41)48-43(50)35-27-40(55-46(53)31-18-22-32(47)23-19-31)36(26-39(35)54-45(52)30-14-6-5-7-15-30)44-49-38-25-21-29-13-9-11-17-34(29)42(38)51(44)4-2/h5-27H,3-4H2,1-2H3
InChIKeyYCSZJOLXADSHCV-UHFFFAOYSA-N
XLogP11.16
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.25
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate
CID 59449298
[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate
CID 138111308
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
[1-[(Z)-(phenylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6031687
[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate
CID 22769263
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3703890
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] benzoate
CID 770808
[2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-chlorobenzoate
CID 168552283
[5-chloro-2-(3-methyl-2-pyridinyl)phenyl] benzoate
CID 132516583
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]-4-ethylbenzamide
CID 23740001

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate?
The IUPAC name of [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate (CID 59449358) is [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate is CCn1c(-c2cc(OC(=O)c3ccc(Cl)cc3)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)c2ccccc2)nc2ccc3ccccc3c21.
What is the InChIKey of [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate?
The InChIKey is YCSZJOLXADSHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33ClN4O4/c1-3-50-41-33-16-10-8-12-28(33)20-24-37(41)48-43(50)35-27-40(55-46(53)31-18-22-32(47)23-19-31)36(26-39(35)54-45(52)30-14-6-5-7-15-30)44-49-38-25-21-29-13-9-11-17-34(29)42(38)51(44)4-2/h5-27H,3-4H2,1-2H3.
What are the key properties of [4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate?
[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate has a molecular weight of 741.25 g/mol, XLogP of 11.16, 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] 4-chlorobenzoate is sourced from PubChem (CID 59449358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).