2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

C21H21BrN2O2 — CID 2941149

IUPAC2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2/c1-25-20-13-19(24-9-3-4-10-24)21(26-2)12-16(20)11-17(14-23)15-5-7-18(22)8-6-15/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyMAKGPAYHRUYZJF-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.13
Rot. Bonds5

About 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 2941149) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
PubChem CID2941149
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2/c1-25-20-13-19(24-9-3-4-10-24)21(26-2)12-16(20)11-17(14-23)15-5-7-18(22)8-6-15/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyMAKGPAYHRUYZJF-UHFFFAOYSA-N
XLogP5.13
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375488
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 3156653
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
(E)-2-(4-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 126077788
4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate
CID 7366481
(Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile
CID 50870009
2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 126113718
(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248232
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (CID 2941149) is 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is COc1cc(N2CCCC2)c(OC)cc1C=C(C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is MAKGPAYHRUYZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-25-20-13-19(24-9-3-4-10-24)21(26-2)12-16(20)11-17(14-23)15-5-7-18(22)8-6-15/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 413.32 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2941149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).