4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid

C26H22FN3O5 — CID 164625259

IUPAC4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3ccc(F)c(COc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H22FN3O5/c1-2-15-4-3-5-16(12-15)13-28-25(32)23-29-21-11-10-20(27)19(22(21)24(31)30-23)14-35-18-8-6-17(7-9-18)26(33)34/h3-12H,2,13-14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeySSVSGGUEHBUCED-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.83
Rot. Bonds8

About 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid

4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid (PubChem CID 164625259) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid
PubChem CID164625259
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3ccc(F)c(COc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H22FN3O5/c1-2-15-4-3-5-16(12-15)13-28-25(32)23-29-21-11-10-20(27)19(22(21)24(31)30-23)14-35-18-8-6-17(7-9-18)26(33)34/h3-12H,2,13-14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeySSVSGGUEHBUCED-UHFFFAOYSA-N
XLogP3.83
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.83
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]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid (CID 164625259) is 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid is CCc1cccc(CNC(=O)c2nc3ccc(F)c(COc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid?
The InChIKey is SSVSGGUEHBUCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-2-15-4-3-5-16(12-15)13-28-25(32)23-29-21-11-10-20(27)19(22(21)24(31)30-23)14-35-18-8-6-17(7-9-18)26(33)34/h3-12H,2,13-14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid?
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid has a molecular weight of 475.48 g/mol, XLogP of 3.83, 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]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid is sourced from PubChem (CID 164625259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).