4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide

C21H17BrN2O3 — CID 55689113

IUPAC4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1oc(C)c(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)c1Br
InChIInChI=1S/C21H17BrN2O3/c1-13-19(20(22)14(2)27-13)21(25)24-17-7-4-8-18(10-17)26-12-16-6-3-5-15(9-16)11-23/h3-10H,12H2,1-2H3,(H,24,25)
InChIKeyXIGKPWZZLOEXCV-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.36
Rot. Bonds5

About 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide

4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 55689113) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID55689113
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1oc(C)c(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)c1Br
InChIInChI=1S/C21H17BrN2O3/c1-13-19(20(22)14(2)27-13)21(25)24-17-7-4-8-18(10-17)26-12-16-6-3-5-15(9-16)11-23/h3-10H,12H2,1-2H3,(H,24,25)
InChIKeyXIGKPWZZLOEXCV-UHFFFAOYSA-N
XLogP5.36
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,4-dimethylbenzamide
CID 39501116
4-bromo-2-chloro-N-[3-[(3-cyanophenyl)methoxy]phenyl]benzamide
CID 60512198
2-(4-bromophenoxy)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39501061
N-[3-[(3-cyanophenyl)methoxy]phenyl]pyrazine-2-carboxamide
CID 39501157
N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 39500037
5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide
CID 55837910
6-chloro-N-[3-[(3-cyanophenyl)methoxy]phenyl]pyridine-3-carboxamide
CID 39001172
N-(3-acetylphenyl)-2-[3-[(3-cyanophenyl)methoxy]anilino]acetamide
CID 52703472
N-[3-[(3-cyanophenyl)methoxy]phenyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010307
N-[3-[(3-cyanophenyl)methoxy]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 39500262
N-[3-[(3-cyanophenyl)methoxy]phenyl]morpholine-4-carboxamide
CID 47042118
N-[3-[(3-cyanophenyl)methoxy]phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 39500397

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide (CID 55689113) is 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide is Cc1oc(C)c(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)c1Br.
What is the InChIKey of 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is XIGKPWZZLOEXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-13-19(20(22)14(2)27-13)21(25)24-17-7-4-8-18(10-17)26-12-16-6-3-5-15(9-16)11-23/h3-10H,12H2,1-2H3,(H,24,25).
What are the key properties of 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide?
4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 425.28 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 55689113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).