3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one

C20H14BrNO4 — CID 4985952

IUPAC3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1
InChIInChI=1S/C20H14BrNO4/c1-13-2-4-14(5-3-13)19(23)10-7-16-8-11-20(26-16)17-9-6-15(22(24)25)12-18(17)21/h2-12H,1H3
InChIKeyWRTMEUPDPIGYMH-UHFFFAOYSA-N
MW412.24 g/mol
LogP5.82
Rot. Bonds5

About 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one

3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 4985952) has the molecular formula C20H14BrNO4 and a molecular weight of 412.24 g/mol. Its IUPAC name is 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID4985952
Molecular FormulaC20H14BrNO4
Molecular Weight412.24 g/mol
Exact Mass411.01
IUPAC Name3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1
InChIInChI=1S/C20H14BrNO4/c1-13-2-4-14(5-3-13)19(23)10-7-16-8-11-20(26-16)17-9-6-15(22(24)25)12-18(17)21/h2-12H,1H3
InChIKeyWRTMEUPDPIGYMH-UHFFFAOYSA-N
XLogP5.82
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.24
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3706935
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550795
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
CID 18209513
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole
CID 4570126
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan
CID 898866
(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 4985952) is 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1.
What is the InChIKey of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is WRTMEUPDPIGYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO4/c1-13-2-4-14(5-3-13)19(23)10-7-16-8-11-20(26-16)17-9-6-15(22(24)25)12-18(17)21/h2-12H,1H3.
What are the key properties of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one?
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 412.24 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 4985952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).