4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

C27H24FN3O5 — CID 164609790

IUPAC4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3c(F)ccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H24FN3O5/c1-2-16-4-3-5-18(12-16)13-29-26(33)24-30-23-21(28)11-10-20(22(23)25(32)31-24)15-36-14-17-6-8-19(9-7-17)27(34)35/h3-12H,2,13-15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyAAIGDVGFCISILK-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.97
Rot. Bonds9

About 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 164609790) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID164609790
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3c(F)ccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H24FN3O5/c1-2-16-4-3-5-18(12-16)13-29-26(33)24-30-23-21(28)11-10-20(22(23)25(32)31-24)15-36-14-17-6-8-19(9-7-17)27(34)35/h3-12H,2,13-15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyAAIGDVGFCISILK-UHFFFAOYSA-N
XLogP3.97
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 135982360
Sdccgsbi-0661687.P001
CID 135400001
Antimalarial agent 2
CID 162640602
4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609489
4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609522
4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164613948
5-[(4-carbamoylphenyl)methoxymethyl]-N-[(3-ethylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 164620712
4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164623099
Methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate
CID 162673473
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609598
3-[[2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164610978
4-[[2-[1-(3-ethylphenyl)ethylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164614231

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 164609790) is 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is CCc1cccc(CNC(=O)c2nc3c(F)ccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is AAIGDVGFCISILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-2-16-4-3-5-18(12-16)13-29-26(33)24-30-23-21(28)11-10-20(22(23)25(32)31-24)15-36-14-17-6-8-19(9-7-17)27(34)35/h3-12H,2,13-15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32).
What are the key properties of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 489.50 g/mol, XLogP of 3.97, 9 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]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 164609790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).