4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid

C26H23N3O5 — CID 164623327

IUPAC4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3cccc(COc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H23N3O5/c1-2-16-5-3-6-17(13-16)14-27-25(31)23-28-21-8-4-7-19(22(21)24(30)29-23)15-34-20-11-9-18(10-12-20)26(32)33/h3-13H,2,14-15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyAWSGQZJGYHZKKK-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.69
Rot. Bonds8

About 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid

4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid (PubChem CID 164623327) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid
PubChem CID164623327
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3cccc(COc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H23N3O5/c1-2-16-5-3-6-17(13-16)14-27-25(31)23-28-21-8-4-7-19(22(21)24(30)29-23)15-34-20-11-9-18(10-12-20)26(32)33/h3-13H,2,14-15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyAWSGQZJGYHZKKK-UHFFFAOYSA-N
XLogP3.69
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid (CID 164623327) is 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid is CCc1cccc(CNC(=O)c2nc3cccc(COc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid?
The InChIKey is AWSGQZJGYHZKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-2-16-5-3-6-17(13-16)14-27-25(31)23-28-21-8-4-7-19(22(21)24(30)29-23)15-34-20-11-9-18(10-12-20)26(32)33/h3-13H,2,14-15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30).
What are the key properties of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid?
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid has a molecular weight of 457.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid is sourced from PubChem (CID 164623327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).