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

C20H14BrNO4 — CID 18209513

IUPAC(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C20H14BrNO4/c1-13-4-2-3-5-16(13)19(23)10-7-15-8-11-20(26-15)17-9-6-14(22(24)25)12-18(17)21/h2-12H,1H3/b10-7+
InChIKeyNKOJCIYBGMVCJJ-JXMROGBWSA-N
MW412.24 g/mol
LogP5.82
Rot. Bonds5

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

(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one (PubChem CID 18209513) has the molecular formula C20H14BrNO4 and a molecular weight of 412.24 g/mol. Its IUPAC name is (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
PubChem CID18209513
Molecular FormulaC20H14BrNO4
Molecular Weight412.24 g/mol
Exact Mass411.01
IUPAC Name(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C20H14BrNO4/c1-13-4-2-3-5-16(13)19(23)10-7-15-8-11-20(26-15)17-9-6-14(22(24)25)12-18(17)21/h2-12H,1H3/b10-7+
InChIKeyNKOJCIYBGMVCJJ-JXMROGBWSA-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-methylphenyl)prop-2-en-1-one
CID 4985952
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)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965
(E)-1-(2-nitrophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19561002
3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-1-naphthalen-1-ylprop-2-en-1-one
CID 4736068
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 45465707
(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 132591132
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466
2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126161088
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one (CID 18209513) is (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1C(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is NKOJCIYBGMVCJJ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H14BrNO4/c1-13-4-2-3-5-16(13)19(23)10-7-15-8-11-20(26-15)17-9-6-14(22(24)25)12-18(17)21/h2-12H,1H3/b10-7+.
What are the key properties of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one?
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-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 (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 18209513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).