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

C20H13BrN2O6 — CID 3706935

IUPAC3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13BrN2O6/c1-12-2-3-13(10-18(12)23(27)28)19(24)8-5-15-6-9-20(29-15)16-7-4-14(22(25)26)11-17(16)21/h2-11H,1H3
InChIKeyGHNDZGJZRIRGHV-UHFFFAOYSA-N
MW457.24 g/mol
LogP5.73
Rot. Bonds6

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

3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 3706935) has the molecular formula C20H13BrN2O6 and a molecular weight of 457.24 g/mol. Its IUPAC name is 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
PubChem CID3706935
Molecular FormulaC20H13BrN2O6
Molecular Weight457.24 g/mol
Exact Mass456.00
IUPAC Name3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13BrN2O6/c1-12-2-3-13(10-18(12)23(27)28)19(24)8-5-15-6-9-20(29-15)16-7-4-14(22(25)26)11-17(16)21/h2-11H,1H3
InChIKeyGHNDZGJZRIRGHV-UHFFFAOYSA-N
XLogP5.73
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.24
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylphenyl)prop-2-en-1-one
CID 4985952
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
CID 18209513
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550795
(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
1-(3-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 4213357
(E)-3-(5-bromothiophen-3-yl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 39051077
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3977798
3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 4736214
(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 132591132

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (CID 3706935) is 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is GHNDZGJZRIRGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O6/c1-12-2-3-13(10-18(12)23(27)28)19(24)8-5-15-6-9-20(29-15)16-7-4-14(22(25)26)11-17(16)21/h2-11H,1H3.
What are the key properties of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 457.24 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3706935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).