bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate

C35H36N2O4 — CID 67224777

IUPACbis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
SMILESCCCCc1ccccc1OC(=O)N1CN(C(=O)Oc2ccccc2CCCC)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H36N2O4/c1-3-5-15-26-17-7-13-23-32(26)40-34(38)36-25-37(35(39)41-33-24-14-8-18-27(33)16-6-4-2)31-22-12-10-20-29(31)28-19-9-11-21-30(28)36/h7-14,17-24H,3-6,15-16,25H2,1-2H3
InChIKeyNWHGMWQWAMUUNH-UHFFFAOYSA-N
MW548.68 g/mol
LogP9.02
Rot. Bonds8

About bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate

bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate (PubChem CID 67224777) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate.

Molecular Properties

Compound Namebis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
PubChem CID67224777
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Namebis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
SMILESCCCCc1ccccc1OC(=O)N1CN(C(=O)Oc2ccccc2CCCC)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H36N2O4/c1-3-5-15-26-17-7-13-23-32(26)40-34(38)36-25-37(35(39)41-33-24-14-8-18-27(33)16-6-4-2)31-22-12-10-20-29(31)28-19-9-11-21-30(28)36/h7-14,17-24H,3-6,15-16,25H2,1-2H3
InChIKeyNWHGMWQWAMUUNH-UHFFFAOYSA-N
XLogP9.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 87315175
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67223885
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-butylphenyl) heptanoate
CID 174752074
(2-butylphenyl) 3-oxobutanoate
CID 118629065
[2-(2-butylphenyl)phenyl] acetate
CID 68813742
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
O-(2-butylphenyl) carbamothioate;carbamothioic S-acid
CID 87663702

Frequently Asked Questions

What is the IUPAC name of bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The IUPAC name of bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate (CID 67224777) is bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate.
What is the SMILES notation for bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The canonical SMILES for bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate is CCCCc1ccccc1OC(=O)N1CN(C(=O)Oc2ccccc2CCCC)c2ccccc2-c2ccccc21.
What is the InChIKey of bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The InChIKey is NWHGMWQWAMUUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-3-5-15-26-17-7-13-23-32(26)40-34(38)36-25-37(35(39)41-33-24-14-8-18-27(33)16-6-4-2)31-22-12-10-20-29(31)28-19-9-11-21-30(28)36/h7-14,17-24H,3-6,15-16,25H2,1-2H3.
What are the key properties of bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate has a molecular weight of 548.68 g/mol, XLogP of 9.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate is sourced from PubChem (CID 67224777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).