(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one

C20H13NO5 — CID 5342271

IUPAC(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
SMILESCc1ccc2cc(C3=C/C(=C/c4ccc([N+](=O)[O-])o4)C(=O)O3)ccc2c1
InChIInChI=1S/C20H13NO5/c1-12-2-3-14-9-15(5-4-13(14)8-12)18-11-16(20(22)26-18)10-17-6-7-19(25-17)21(23)24/h2-11H,1H3/b16-10-
InChIKeyGUYZZHFCEAZSLX-YBEGLDIGSA-N
MW347.33 g/mol
LogP4.63
Rot. Bonds3

About (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one

(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one (PubChem CID 5342271) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
PubChem CID5342271
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
SMILESCc1ccc2cc(C3=C/C(=C/c4ccc([N+](=O)[O-])o4)C(=O)O3)ccc2c1
InChIInChI=1S/C20H13NO5/c1-12-2-3-14-9-15(5-4-13(14)8-12)18-11-16(20(22)26-18)10-17-6-7-19(25-17)21(23)24/h2-11H,1H3/b16-10-
InChIKeyGUYZZHFCEAZSLX-YBEGLDIGSA-N
XLogP4.63
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one?
The IUPAC name of (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one (CID 5342271) is (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one.
What is the SMILES notation for (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one?
The canonical SMILES for (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one is Cc1ccc2cc(C3=C/C(=C/c4ccc([N+](=O)[O-])o4)C(=O)O3)ccc2c1.
What is the InChIKey of (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one?
The InChIKey is GUYZZHFCEAZSLX-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H13NO5/c1-12-2-3-14-9-15(5-4-13(14)8-12)18-11-16(20(22)26-18)10-17-6-7-19(25-17)21(23)24/h2-11H,1H3/b16-10-.
What are the key properties of (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one?
(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one has a molecular weight of 347.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(6-methylnaphthalen-2-yl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one is sourced from PubChem (CID 5342271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).