2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid

C25H25FN2O5 — CID 170753575

IUPAC2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid
SMILESCC(Oc1ccccc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C25H25FN2O5/c1-14(33-21-5-3-2-4-18(21)25(30)31)19-12-16(26)13-20-22(19)27-23(15-8-10-32-11-9-15)28(24(20)29)17-6-7-17/h2-5,12-15,17H,6-11H2,1H3,(H,30,31)
InChIKeyWGNDEDPOZHWCEA-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.60
Rot. Bonds6

About 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid

2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid (PubChem CID 170753575) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid
PubChem CID170753575
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid
SMILESCC(Oc1ccccc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C25H25FN2O5/c1-14(33-21-5-3-2-4-18(21)25(30)31)19-12-16(26)13-20-22(19)27-23(15-8-10-32-11-9-15)28(24(20)29)17-6-7-17/h2-5,12-15,17H,6-11H2,1H3,(H,30,31)
InChIKeyWGNDEDPOZHWCEA-UHFFFAOYSA-N
XLogP4.60
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid (CID 170753575) is 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid is CC(Oc1ccccc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12.
What is the InChIKey of 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid?
The InChIKey is WGNDEDPOZHWCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-14(33-21-5-3-2-4-18(21)25(30)31)19-12-16(26)13-20-22(19)27-23(15-8-10-32-11-9-15)28(24(20)29)17-6-7-17/h2-5,12-15,17H,6-11H2,1H3,(H,30,31).
What are the key properties of 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid?
2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid has a molecular weight of 452.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid is sourced from PubChem (CID 170753575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).