4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

C28H27N3O5 — CID 164614231

IUPAC4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(C(C)NC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C28H27N3O5/c1-3-18-6-4-7-21(14-18)17(2)29-27(33)25-30-23-9-5-8-22(24(23)26(32)31-25)16-36-15-19-10-12-20(13-11-19)28(34)35/h4-14,17H,3,15-16H2,1-2H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyYFGOSTKTWDJOCU-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.39
Rot. Bonds9

About 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 164614231) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID164614231
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(C(C)NC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C28H27N3O5/c1-3-18-6-4-7-21(14-18)17(2)29-27(33)25-30-23-9-5-8-22(24(23)26(32)31-25)16-36-15-19-10-12-20(13-11-19)28(34)35/h4-14,17H,3,15-16H2,1-2H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyYFGOSTKTWDJOCU-UHFFFAOYSA-N
XLogP4.39
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 164614231) is 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is CCc1cccc(C(C)NC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is YFGOSTKTWDJOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-18-6-4-7-21(14-18)17(2)29-27(33)25-30-23-9-5-8-22(24(23)26(32)31-25)16-36-15-19-10-12-20(13-11-19)28(34)35/h4-14,17H,3,15-16H2,1-2H3,(H,29,33)(H,34,35)(H,30,31,32).
What are the key properties of 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 485.54 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 164614231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).