3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid

C32H27ClFN3O5 — CID 155571567

About 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid (PubChem CID 155571567) has the molecular formula C32H27ClFN3O5 and a molecular weight of 588.04 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid
• PubChem CID: 155571567
• Molecular Formula: C32H27ClFN3O5
• Molecular Weight: 588.04 g/mol
• Exact Mass: 587.16
• IUPAC Name: 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid
• SMILES: COc1ccc(CN(C)c2nc3c(F)ccc(CCOc4ccc(Cl)cc4-c4cccc(C(=O)O)c4)c3c(=O)[nH]2)cc1
• InChI: InChI=1S/C32H27ClFN3O5/c1-37(18-19-6-10-24(41-2)11-7-19)32-35-29-26(34)12-8-20(28(29)30(38)36-32)14-15-42-27-13-9-23(33)17-25(27)21-4-3-5-22(16-21)31(39)40/h3-13,16-17H,14-15,18H2,1-2H3,(H,39,40)(H,35,36,38)
• InChIKey: FDDFBDAYDFCBQI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.04
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid?

The IUPAC name of 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid (CID 155571567) is 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid.

What is the SMILES notation for 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid?

The canonical SMILES for 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid is COc1ccc(CN(C)c2nc3c(F)ccc(CCOc4ccc(Cl)cc4-c4cccc(C(=O)O)c4)c3c(=O)[nH]2)cc1.

What is the InChIKey of 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid?

The InChIKey is FDDFBDAYDFCBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN3O5/c1-37(18-19-6-10-24(41-2)11-7-19)32-35-29-26(34)12-8-20(28(29)30(38)36-32)14-15-42-27-13-9-23(33)17-25(27)21-4-3-5-22(16-21)31(39)40/h3-13,16-17H,14-15,18H2,1-2H3,(H,39,40)(H,35,36,38).

What are the key properties of 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid?

3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid has a molecular weight of 588.04 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 155571567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).