3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid

C24H21N3O6 — CID 102301421

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid
SMILESCOc1ccc(CN2Cc3ccc(C(=O)O)cc3N=C2c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C24H21N3O6/c1-32-21-10-7-15(11-22(21)33-2)13-26-14-17-9-8-16(24(28)29)12-19(17)25-23(26)18-5-3-4-6-20(18)27(30)31/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyLVSNWPKNTMHAPB-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.40
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid

3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid (PubChem CID 102301421) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid
PubChem CID102301421
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid
SMILESCOc1ccc(CN2Cc3ccc(C(=O)O)cc3N=C2c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C24H21N3O6/c1-32-21-10-7-15(11-22(21)33-2)13-26-14-17-9-8-16(24(28)29)12-19(17)25-23(26)18-5-3-4-6-20(18)27(30)31/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyLVSNWPKNTMHAPB-UHFFFAOYSA-N
XLogP4.40
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid
CID 82039510
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
(4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone
CID 13254302
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid
CID 174479588
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid (CID 102301421) is 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid is COc1ccc(CN2Cc3ccc(C(=O)O)cc3N=C2c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid?
The InChIKey is LVSNWPKNTMHAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-32-21-10-7-15(11-22(21)33-2)13-26-14-17-9-8-16(24(28)29)12-19(17)25-23(26)18-5-3-4-6-20(18)27(30)31/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid?
3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid has a molecular weight of 447.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-2-(2-nitrophenyl)-4H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 102301421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).