diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate

C28H23BrN2O4 — CID 23244272

IUPACdiethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(Nc2ccc(Br)cc2)c2c(C#N)c3cccccc-3c2c1C
InChIInChI=1S/C28H23BrN2O4/c1-4-34-27(32)23-16(3)22-20-10-8-6-7-9-19(20)21(15-30)24(22)26(25(23)28(33)35-5-2)31-18-13-11-17(29)12-14-18/h6-14,31H,4-5H2,1-3H3
InChIKeyKVBTWQQGSGPXQA-UHFFFAOYSA-N
MW531.41 g/mol
LogP6.98
Rot. Bonds6

About diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate

diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate (PubChem CID 23244272) has the molecular formula C28H23BrN2O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate
PubChem CID23244272
Molecular FormulaC28H23BrN2O4
Molecular Weight531.41 g/mol
Exact Mass530.08
IUPAC Namediethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(Nc2ccc(Br)cc2)c2c(C#N)c3cccccc-3c2c1C
InChIInChI=1S/C28H23BrN2O4/c1-4-34-27(32)23-16(3)22-20-10-8-6-7-9-19(20)21(15-30)24(22)26(25(23)28(33)35-5-2)31-18-13-11-17(29)12-14-18/h6-14,31H,4-5H2,1-3H3
InChIKeyKVBTWQQGSGPXQA-UHFFFAOYSA-N
XLogP6.98
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate?
The IUPAC name of diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate (CID 23244272) is diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(Nc2ccc(Br)cc2)c2c(C#N)c3cccccc-3c2c1C.
What is the InChIKey of diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate?
The InChIKey is KVBTWQQGSGPXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O4/c1-4-34-27(32)23-16(3)22-20-10-8-6-7-9-19(20)21(15-30)24(22)26(25(23)28(33)35-5-2)31-18-13-11-17(29)12-14-18/h6-14,31H,4-5H2,1-3H3.
What are the key properties of diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate?
diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate has a molecular weight of 531.41 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-bromoanilino)-10-cyano-4-methylbenzo[a]azulene-2,3-dicarboxylate is sourced from PubChem (CID 23244272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).