4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid

C27H32BrN3O2 — CID 155670948

IUPAC4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid
SMILESCCN(CC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)c(C(CCBr)C(=O)O)c1
InChIInChI=1S/C27H32BrN3O2/c1-5-31(6-2)23-10-9-20(25(14-23)24(11-12-28)26(32)33)8-7-19-13-21(22(17-29)18-30)16-27(3,4)15-19/h7-10,13-14,24H,5-6,11-12,15-16H2,1-4H3,(H,32,33)/b8-7+
InChIKeyIOZIFZYQQPAPMV-BQYQJAHWSA-N
MW510.48 g/mol
LogP6.59
Rot. Bonds9

About 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid

4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid (PubChem CID 155670948) has the molecular formula C27H32BrN3O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid
PubChem CID155670948
Molecular FormulaC27H32BrN3O2
Molecular Weight510.48 g/mol
Exact Mass509.17
IUPAC Name4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid
SMILESCCN(CC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)c(C(CCBr)C(=O)O)c1
InChIInChI=1S/C27H32BrN3O2/c1-5-31(6-2)23-10-9-20(25(14-23)24(11-12-28)26(32)33)8-7-19-13-21(22(17-29)18-30)16-27(3,4)15-19/h7-10,13-14,24H,5-6,11-12,15-16H2,1-4H3,(H,32,33)/b8-7+
InChIKeyIOZIFZYQQPAPMV-BQYQJAHWSA-N
XLogP6.59
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid?
The IUPAC name of 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid (CID 155670948) is 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid.
What is the SMILES notation for 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid?
The canonical SMILES for 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid is CCN(CC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)c(C(CCBr)C(=O)O)c1.
What is the InChIKey of 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid?
The InChIKey is IOZIFZYQQPAPMV-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H32BrN3O2/c1-5-31(6-2)23-10-9-20(25(14-23)24(11-12-28)26(32)33)8-7-19-13-21(22(17-29)18-30)16-27(3,4)15-19/h7-10,13-14,24H,5-6,11-12,15-16H2,1-4H3,(H,32,33)/b8-7+.
What are the key properties of 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid?
4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid has a molecular weight of 510.48 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-5-(diethylamino)phenyl]butanoic acid is sourced from PubChem (CID 155670948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).