(3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one

C17H10ClNO4 — CID 877558

IUPAC(3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)=C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10ClNO4/c18-14-5-3-12(4-6-14)16-10-13(17(20)23-16)9-11-1-7-15(8-2-11)19(21)22/h1-10H/b13-9-
InChIKeyGEYJLHJVFRPYTP-LCYFTJDESA-N
MW327.72 g/mol
LogP4.23
Rot. Bonds3

About (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one

(3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one (PubChem CID 877558) has the molecular formula C17H10ClNO4 and a molecular weight of 327.72 g/mol. Its IUPAC name is (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
PubChem CID877558
Molecular FormulaC17H10ClNO4
Molecular Weight327.72 g/mol
Exact Mass327.03
IUPAC Name(3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)=C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10ClNO4/c18-14-5-3-12(4-6-14)16-10-13(17(20)23-16)9-11-1-7-15(8-2-11)19(21)22/h1-10H/b13-9-
InChIKeyGEYJLHJVFRPYTP-LCYFTJDESA-N
XLogP4.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 54.23
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 (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one (CID 877558) is (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one is O=C1OC(c2ccc(Cl)cc2)=C/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The InChIKey is GEYJLHJVFRPYTP-LCYFTJDESA-N. The full InChI is InChI=1S/C17H10ClNO4/c18-14-5-3-12(4-6-14)16-10-13(17(20)23-16)9-11-1-7-15(8-2-11)19(21)22/h1-10H/b13-9-.
What are the key properties of (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
(3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one has a molecular weight of 327.72 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(4-chlorophenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 877558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).