2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid

C20H20N2O5 — CID 135833221

IUPAC2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESCCOc1ccc(Cc2nc3cc(C(=O)O)ccc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C20H20N2O5/c1-3-26-16-8-5-12(9-17(16)27-4-2)10-18-21-15-11-13(20(24)25)6-7-14(15)19(23)22-18/h5-9,11H,3-4,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyMTRBTQJVJAHCDK-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.01
Rot. Bonds7

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

2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid (PubChem CID 135833221) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid
PubChem CID135833221
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESCCOc1ccc(Cc2nc3cc(C(=O)O)ccc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C20H20N2O5/c1-3-26-16-8-5-12(9-17(16)27-4-2)10-18-21-15-11-13(20(24)25)6-7-14(15)19(23)22-18/h5-9,11H,3-4,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyMTRBTQJVJAHCDK-UHFFFAOYSA-N
XLogP3.01
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135875437
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135734742
2-(6,7-diethoxy-4-oxo-3H-quinazolin-2-yl)acetic acid
CID 135443739
4-oxo-2-(quinolin-8-ylmethyl)-3H-quinazoline-7-carboxylic acid
CID 135833192
3-ethoxy-N-ethyl-4-(2-methylpropoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821138
[2-[(3,4-dichlorophenyl)methyl]-4-oxo-3H-quinazolin-7-yl]carbamic acid
CID 136650821
2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
CID 138746228
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677
(5-acetyl-2-ethoxyphenyl)methyl-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135673586
5-(6-carboxy-2-ethoxynaphthalen-1-yl)-6-ethoxynaphthalene-2-carboxylic acid
CID 162348534
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The IUPAC name of 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid (CID 135833221) is 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid is CCOc1ccc(Cc2nc3cc(C(=O)O)ccc3c(=O)[nH]2)cc1OCC.
What is the InChIKey of 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The InChIKey is MTRBTQJVJAHCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-26-16-8-5-12(9-17(16)27-4-2)10-18-21-15-11-13(20(24)25)6-7-14(15)19(23)22-18/h5-9,11H,3-4,10H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 135833221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).