5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one

C17H9BrClNO4 — CID 2880421

IUPAC5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
SMILESO=C1OC(c2ccc(Br)cc2)=CC1=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H9BrClNO4/c18-13-3-1-10(2-4-13)16-9-12(17(21)24-16)7-11-8-14(20(22)23)5-6-15(11)19/h1-9H
InChIKeyYIUUMMPZBWFJSH-UHFFFAOYSA-N
MW406.62 g/mol
LogP4.99
Rot. Bonds3

About 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one

5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one (PubChem CID 2880421) has the molecular formula C17H9BrClNO4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
PubChem CID2880421
Molecular FormulaC17H9BrClNO4
Molecular Weight406.62 g/mol
Exact Mass404.94
IUPAC Name5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
SMILESO=C1OC(c2ccc(Br)cc2)=CC1=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H9BrClNO4/c18-13-3-1-10(2-4-13)16-9-12(17(21)24-16)7-11-8-14(20(22)23)5-6-15(11)19/h1-9H
InChIKeyYIUUMMPZBWFJSH-UHFFFAOYSA-N
XLogP4.99
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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

(3E)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 2261689
(3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 2261688
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
CID 867798
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 2185184
(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 5497543
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 155542348
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 126059878
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 5286088

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one (CID 2880421) is 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one is O=C1OC(c2ccc(Br)cc2)=CC1=Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one?
The InChIKey is YIUUMMPZBWFJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClNO4/c18-13-3-1-10(2-4-13)16-9-12(17(21)24-16)7-11-8-14(20(22)23)5-6-15(11)19/h1-9H.
What are the key properties of 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one?
5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one has a molecular weight of 406.62 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 2880421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).