3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one

C21H15N3O4 — CID 1932659

IUPAC3-(4-hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one
SMILESC1=CC=C2C(=C1)C(=O)N(C(=N2)CC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)O
InChIInChI=1S/C21H15N3O4/c25-17-10-8-15(9-11-17)23-20(13-14-4-3-5-16(12-14)24(27)28)22-19-7-2-1-6-18(19)21(23)26/h1-12,25H,13H2
InChIKeyLKGHPKUSGLNDLR-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.50
Rot. Bonds3

About 3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one

3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one (PubChem CID 1932659) has the molecular formula C21H15N3O4 and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one
PubChem CID1932659
Molecular FormulaC21H15N3O4
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name3-(4-hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one
SMILESC1=CC=C2C(=C1)C(=O)N(C(=N2)CC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)O
InChIInChI=1S/C21H15N3O4/c25-17-10-8-15(9-11-17)23-20(13-14-4-3-5-16(12-14)24(27)28)22-19-7-2-1-6-18(19)21(23)26/h1-12,25H,13H2
InChIKeyLKGHPKUSGLNDLR-UHFFFAOYSA-N
XLogP3.50
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity624

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(4-hydroxyphenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 5731104
3-(4-hydroxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5909322
4(3H)-Quinazolinone, 3-(4-hydroxy-2-methylphenyl)-2-methyl-
CID 21143
3-(2-hydroxyphenyl)-2-phenylquinazolin-4(3H)-one
CID 708942
3-(3-hydroxyphenyl)-2-phenylquinazolin-4(3H)-one
CID 708940
(E)-3-(2-(4-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid
CID 5738340
(E)-4-(2-(3-Nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic Acid
CID 5821835
2-benzyl-3-(3-hydroxyphenyl)quinazolin-4(3H)-one
CID 714813
2-benzyl-3-(2-hydroxyphenyl)quinazolin-4(3H)-one
CID 714816
3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4(3H)-quinazolinone
CID 717894
2-[2-(3-bromophenyl)vinyl]-3-(4-hydroxyphenyl)-4(3H)-quinazolinone
CID 9537954
3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 46901554

Frequently Asked Questions

What is the IUPAC name of 3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one?
The IUPAC name of 3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one (CID 1932659) is 3-(4-hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one is C1=CC=C2C(=C1)C(=O)N(C(=N2)CC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)O.
What is the InChIKey of 3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one?
The InChIKey is LKGHPKUSGLNDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-17-10-8-15(9-11-17)23-20(13-14-4-3-5-16(12-14)24(27)28)22-19-7-2-1-6-18(19)21(23)26/h1-12,25H,13H2.
What are the key properties of 3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one?
3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one has a molecular weight of 373.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-Hydroxyphenyl)-2-[(3-nitrophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 1932659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).