1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione

C24H21N3O7 — CID 46247349

IUPAC1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione
SMILESCOc1cc(-n2c(=O)c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc(OC)c1OC
InChIInChI=1S/C24H21N3O7/c1-32-20-12-17(13-21(33-2)22(20)34-3)26-23(28)18-6-4-5-7-19(18)25(24(26)29)14-15-8-10-16(11-9-15)27(30)31/h4-13H,14H2,1-3H3
InChIKeyKKJWJIIUAQXMQT-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.13
Rot. Bonds7

About 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione

1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione (PubChem CID 46247349) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione
PubChem CID46247349
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione
SMILESCOc1cc(-n2c(=O)c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc(OC)c1OC
InChIInChI=1S/C24H21N3O7/c1-32-20-12-17(13-21(33-2)22(20)34-3)26-23(28)18-6-4-5-7-19(18)25(24(26)29)14-15-8-10-16(11-9-15)27(30)31/h4-13H,14H2,1-3H3
InChIKeyKKJWJIIUAQXMQT-UHFFFAOYSA-N
XLogP3.13
TPSA114.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione (CID 46247349) is 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione is COc1cc(-n2c(=O)c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc(OC)c1OC.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione?
The InChIKey is KKJWJIIUAQXMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-32-20-12-17(13-21(33-2)22(20)34-3)26-23(28)18-6-4-5-7-19(18)25(24(26)29)14-15-8-10-16(11-9-15)27(30)31/h4-13H,14H2,1-3H3.
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione?
1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione has a molecular weight of 463.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione is sourced from PubChem (CID 46247349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).