(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one

C18H13NO4 — CID 2258126

IUPAC(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C18H13NO4/c1-12-2-6-14(7-3-12)17-11-15(18(20)23-17)10-13-4-8-16(9-5-13)19(21)22/h2-11H,1H3/b15-10+
InChIKeyQARZFYPEGTXAJL-XNTDXEJSSA-N
MW307.31 g/mol
LogP3.88
Rot. Bonds3

About (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one

(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one (PubChem CID 2258126) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
PubChem CID2258126
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C18H13NO4/c1-12-2-6-14(7-3-12)17-11-15(18(20)23-17)10-13-4-8-16(9-5-13)19(21)22/h2-11H,1H3/b15-10+
InChIKeyQARZFYPEGTXAJL-XNTDXEJSSA-N
XLogP3.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one (CID 2258126) is (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one is Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1.
What is the InChIKey of (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The InChIKey is QARZFYPEGTXAJL-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13NO4/c1-12-2-6-14(7-3-12)17-11-15(18(20)23-17)10-13-4-8-16(9-5-13)19(21)22/h2-11H,1H3/b15-10+.
What are the key properties of (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one has a molecular weight of 307.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 2258126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).