4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione

C26H21N3O4 — CID 21237255

IUPAC4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione
SMILESO=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C26H21N3O4/c30-23-16-8-15-22-24(23)25(18-9-7-14-21(17-18)29(32)33)28(20-12-5-2-6-13-20)26(31)27(22)19-10-3-1-4-11-19/h1-7,9-14,17,25H,8,15-16H2
InChIKeyMVDJAERAJOXHFY-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.79
Rot. Bonds4

About 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione

4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione (PubChem CID 21237255) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione.

Molecular Properties

Compound Name4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione
PubChem CID21237255
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione
SMILESO=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C26H21N3O4/c30-23-16-8-15-22-24(23)25(18-9-7-14-21(17-18)29(32)33)28(20-12-5-2-6-13-20)26(31)27(22)19-10-3-1-4-11-19/h1-7,9-14,17,25H,8,15-16H2
InChIKeyMVDJAERAJOXHFY-UHFFFAOYSA-N
XLogP5.79
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4R)-1-(4-fluorophenyl)-4-(3-nitrophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 1267162
(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
CID 102287574
(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 713102
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
2-amino-1-(3-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4599331
9-(3-nitrophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600758
4-(3-nitrophenyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 54223975
(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7335199
(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
CID 135744793
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione?
The IUPAC name of 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione (CID 21237255) is 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione.
What is the SMILES notation for 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione?
The canonical SMILES for 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione is O=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2c1ccccc1.
What is the InChIKey of 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione?
The InChIKey is MVDJAERAJOXHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c30-23-16-8-15-22-24(23)25(18-9-7-14-21(17-18)29(32)33)28(20-12-5-2-6-13-20)26(31)27(22)19-10-3-1-4-11-19/h1-7,9-14,17,25H,8,15-16H2.
What are the key properties of 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione?
4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione has a molecular weight of 439.47 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione is sourced from PubChem (CID 21237255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).