3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one

C28H28N4O3 — CID 87407082

IUPAC3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one
SMILESCCC(C)c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3/C=C/N(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H28N4O3/c1-5-19(2)20-13-15-21(16-14-20)31-27(29-25-11-7-6-9-24(25)28(31)33)23-10-8-12-26(32(34)35)22(23)17-18-30(3)4/h6-19H,5H2,1-4H3/b18-17+
InChIKeyOYRBEYPYDSMYMB-ISLYRVAYSA-N
MW468.56 g/mol
LogP6.01
Rot. Bonds7

About 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one

3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one (PubChem CID 87407082) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one
PubChem CID87407082
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one
SMILESCCC(C)c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3/C=C/N(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H28N4O3/c1-5-19(2)20-13-15-21(16-14-20)31-27(29-25-11-7-6-9-24(25)28(31)33)23-10-8-12-26(32(34)35)22(23)17-18-30(3)4/h6-19H,5H2,1-4H3/b18-17+
InChIKeyOYRBEYPYDSMYMB-ISLYRVAYSA-N
XLogP6.01
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one?
The IUPAC name of 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one (CID 87407082) is 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one is CCC(C)c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3/C=C/N(C)C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one?
The InChIKey is OYRBEYPYDSMYMB-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-5-19(2)20-13-15-21(16-14-20)31-27(29-25-11-7-6-9-24(25)28(31)33)23-10-8-12-26(32(34)35)22(23)17-18-30(3)4/h6-19H,5H2,1-4H3/b18-17+.
What are the key properties of 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one?
3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one has a molecular weight of 468.56 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one is sourced from PubChem (CID 87407082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).