1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene

C21H15BrClNO2 — CID 3024382

IUPAC1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene
SMILESO=[N+]([O-])c1ccc(C(=CCBr)c2ccc(-c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C21H15BrClNO2/c22-14-13-21(18-7-11-20(12-8-18)24(25)26)17-3-1-15(2-4-17)16-5-9-19(23)10-6-16/h1-13H,14H2
InChIKeyGQBFSMFIHUYXCM-UHFFFAOYSA-N
MW428.71 g/mol
LogP6.74
Rot. Bonds5

About 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene

1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene (PubChem CID 3024382) has the molecular formula C21H15BrClNO2 and a molecular weight of 428.71 g/mol. Its IUPAC name is 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene.

Molecular Properties

Compound Name1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene
PubChem CID3024382
Molecular FormulaC21H15BrClNO2
Molecular Weight428.71 g/mol
Exact Mass427.00
IUPAC Name1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene
SMILESO=[N+]([O-])c1ccc(C(=CCBr)c2ccc(-c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C21H15BrClNO2/c22-14-13-21(18-7-11-20(12-8-18)24(25)26)17-3-1-15(2-4-17)16-5-9-19(23)10-6-16/h1-13H,14H2
InChIKeyGQBFSMFIHUYXCM-UHFFFAOYSA-N
XLogP6.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-nitrobenzene;ethane
CID 90737802
CID 70381437
CID 70381437
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
3-[3-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enyl]-4-hydroxy-6-methylpyran-2-one
CID 67696716
(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate
CID 151686530
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
CID 16866764
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene?
The IUPAC name of 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene (CID 3024382) is 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene.
What is the SMILES notation for 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene?
The canonical SMILES for 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene is O=[N+]([O-])c1ccc(C(=CCBr)c2ccc(-c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene?
The InChIKey is GQBFSMFIHUYXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClNO2/c22-14-13-21(18-7-11-20(12-8-18)24(25)26)17-3-1-15(2-4-17)16-5-9-19(23)10-6-16/h1-13H,14H2.
What are the key properties of 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene?
1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene has a molecular weight of 428.71 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene is sourced from PubChem (CID 3024382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).