(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C22H14N4O4 — CID 86261516

IUPAC(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14N4O4/c1-13-6-8-17(19(10-13)26(28)29)20-9-7-15(30-20)11-14(12-23)21-24-18-5-3-2-4-16(18)22(27)25-21/h2-11H,1H3,(H,24,25,27)/b14-11+
InChIKeyBPWPLZQIEGXBGZ-SDNWHVSQSA-N
MW398.38 g/mol
LogP4.46
Rot. Bonds4

About (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 86261516) has the molecular formula C22H14N4O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID86261516
Molecular FormulaC22H14N4O4
Molecular Weight398.38 g/mol
Exact Mass398.10
IUPAC Name(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14N4O4/c1-13-6-8-17(19(10-13)26(28)29)20-9-7-15(30-20)11-14(12-23)21-24-18-5-3-2-4-16(18)22(27)25-21/h2-11H,1H3,(H,24,25,27)/b14-11+
InChIKeyBPWPLZQIEGXBGZ-SDNWHVSQSA-N
XLogP4.46
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 86261516) is (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is Cc1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is BPWPLZQIEGXBGZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H14N4O4/c1-13-6-8-17(19(10-13)26(28)29)20-9-7-15(30-20)11-14(12-23)21-24-18-5-3-2-4-16(18)22(27)25-21/h2-11H,1H3,(H,24,25,27)/b14-11+.
What are the key properties of (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 398.38 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 86261516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).