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

C42H42N4O4 — CID 59449298

IUPAC[4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate
SMILESCCn1c(-c2cc(OC(=O)C(C)(C)C)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)C(C)(C)C)nc2ccc3ccccc3c21
InChIInChI=1S/C42H42N4O4/c1-9-45-35-27-17-13-11-15-25(27)19-21-31(35)43-37(45)29-23-34(50-40(48)42(6,7)8)30(24-33(29)49-39(47)41(3,4)5)38-44-32-22-20-26-16-12-14-18-28(26)36(32)46(38)10-2/h11-24H,9-10H2,1-8H3
InChIKeyQAVWGRRWYHPRGZ-UHFFFAOYSA-N
MW666.82 g/mol
LogP9.97
Rot. Bonds6

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

[4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate (PubChem CID 59449298) has the molecular formula C42H42N4O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate
PubChem CID59449298
Molecular FormulaC42H42N4O4
Molecular Weight666.82 g/mol
Exact Mass666.32
IUPAC Name[4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate
SMILESCCn1c(-c2cc(OC(=O)C(C)(C)C)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)C(C)(C)C)nc2ccc3ccccc3c21
InChIInChI=1S/C42H42N4O4/c1-9-45-35-27-17-13-11-15-25(27)19-21-31(35)43-37(45)29-23-34(50-40(48)42(6,7)8)30(24-33(29)49-39(47)41(3,4)5)38-44-32-22-20-26-16-12-14-18-28(26)36(32)46(38)10-2/h11-24H,9-10H2,1-8H3
InChIKeyQAVWGRRWYHPRGZ-UHFFFAOYSA-N
XLogP9.97
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 59.97
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-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate
CID 59449358
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
(5-methyl-2-phenylphenyl) 2,2-dimethylpropanoate
CID 135044858
ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate
CID 175263210
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
1-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 16514740
[1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 87867859
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate
CID 155170791
(7-ethylbenzo[c]fluoren-7-yl) 2,2-dimethylpropanoate
CID 134170344
tert-butyl N-[1-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 55561640

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate (CID 59449298) is [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate is CCn1c(-c2cc(OC(=O)C(C)(C)C)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)C(C)(C)C)nc2ccc3ccccc3c21.
What is the InChIKey of [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is QAVWGRRWYHPRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O4/c1-9-45-35-27-17-13-11-15-25(27)19-21-31(35)43-37(45)29-23-34(50-40(48)42(6,7)8)30(24-33(29)49-39(47)41(3,4)5)38-44-32-22-20-26-16-12-14-18-28(26)36(32)46(38)10-2/h11-24H,9-10H2,1-8H3.
What are the key properties of [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate?
[4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 666.82 g/mol, XLogP of 9.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropanoyloxy)-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59449298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).