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

C27H25N3O5 — CID 164610978

IUPAC3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3cccc(COCc4cccc(C(=O)O)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H25N3O5/c1-2-17-6-3-7-18(12-17)14-28-26(32)24-29-22-11-5-10-21(23(22)25(31)30-24)16-35-15-19-8-4-9-20(13-19)27(33)34/h3-13H,2,14-16H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyQOXYGAXCTZDMLW-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.83
Rot. Bonds9

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

3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 164610978) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID164610978
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3cccc(COCc4cccc(C(=O)O)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H25N3O5/c1-2-17-6-3-7-18(12-17)14-28-26(32)24-29-22-11-5-10-21(23(22)25(31)30-24)16-35-15-19-8-4-9-20(13-19)27(33)34/h3-13H,2,14-16H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyQOXYGAXCTZDMLW-UHFFFAOYSA-N
XLogP3.83
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 164610978) is 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is CCc1cccc(CNC(=O)c2nc3cccc(COCc4cccc(C(=O)O)c4)c3c(=O)[nH]2)c1.
What is the InChIKey of 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is QOXYGAXCTZDMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-2-17-6-3-7-18(12-17)14-28-26(32)24-29-22-11-5-10-21(23(22)25(31)30-24)16-35-15-19-8-4-9-20(13-19)27(33)34/h3-13H,2,14-16H2,1H3,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 471.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 164610978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).