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

C21H13NO4 — CID 155542348

IUPAC(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESO=C1OC(c2ccc3ccccc3c2)=C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13NO4/c23-21-18(11-14-5-9-19(10-6-14)22(24)25)13-20(26-21)17-8-7-15-3-1-2-4-16(15)12-17/h1-13H/b18-11+
InChIKeyUBFYTLKYIAARCF-WOJGMQOQSA-N
MW343.34 g/mol
LogP4.73
Rot. Bonds3

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

(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one (PubChem CID 155542348) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
PubChem CID155542348
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESO=C1OC(c2ccc3ccccc3c2)=C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13NO4/c23-21-18(11-14-5-9-19(10-6-14)22(24)25)13-20(26-21)17-8-7-15-3-1-2-4-16(15)12-17/h1-13H/b18-11+
InChIKeyUBFYTLKYIAARCF-WOJGMQOQSA-N
XLogP4.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.73
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-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one (CID 155542348) is (3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one is O=C1OC(c2ccc3ccccc3c2)=C/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one?
The InChIKey is UBFYTLKYIAARCF-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H13NO4/c23-21-18(11-14-5-9-19(10-6-14)22(24)25)13-20(26-21)17-8-7-15-3-1-2-4-16(15)12-17/h1-13H/b18-11+.
What are the key properties of (3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one?
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one has a molecular weight of 343.34 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 155542348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).