2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid

C22H21ClN2O5 — CID 154810553

About 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid

2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid (PubChem CID 154810553) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
• PubChem CID: 154810553
• Molecular Formula: C22H21ClN2O5
• Molecular Weight: 428.87 g/mol
• Exact Mass: 428.11
• IUPAC Name: 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
• SMILES: COc1cc(/C=C(/Cl)c2nc3cc(C(=O)O)ccc3c(=O)[nH]2)ccc1OCC(C)C
• InChI: InChI=1S/C22H21ClN2O5/c1-12(2)11-30-18-7-4-13(9-19(18)29-3)8-16(23)20-24-17-10-14(22(27)28)5-6-15(17)21(26)25-20/h4-10,12H,11H2,1-3H3,(H,27,28)(H,24,25,26)/b16-8+
• InChIKey: ZTBFUYXZOOZYSV-LZYBPNLTSA-N
• XLogP: 4.40
• TPSA: 101.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.87
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?

The IUPAC name of 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid (CID 154810553) is 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid.

What is the SMILES notation for 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?

The canonical SMILES for 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid is COc1cc(/C=C(/Cl)c2nc3cc(C(=O)O)ccc3c(=O)[nH]2)ccc1OCC(C)C.

What is the InChIKey of 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?

The InChIKey is ZTBFUYXZOOZYSV-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-12(2)11-30-18-7-4-13(9-19(18)29-3)8-16(23)20-24-17-10-14(22(27)28)5-6-15(17)21(26)25-20/h4-10,12H,11H2,1-3H3,(H,27,28)(H,24,25,26)/b16-8+.

What are the key properties of 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?

2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid has a molecular weight of 428.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 154810553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).