2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid

C26H22ClF3N2O5 — CID 66781786

About 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid

2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid (PubChem CID 66781786) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid
• PubChem CID: 66781786
• Molecular Formula: C26H22ClF3N2O5
• Molecular Weight: 534.92 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid
• SMILES: Cc1ccc2c(c1)N(C)C[C@@H](COc1ccc(C(=O)Nc3cc(Cl)cc(C(F)(F)C(=O)O)c3)c(F)c1)O2
• InChI: InChI=1S/C26H22ClF3N2O5/c1-14-3-6-23-22(7-14)32(2)12-19(37-23)13-36-18-4-5-20(21(28)11-18)24(33)31-17-9-15(8-16(27)10-17)26(29,30)25(34)35/h3-11,19H,12-13H2,1-2H3,(H,31,33)(H,34,35)/t19-/m0/s1
• InChIKey: STBHRDZILRVCOE-IBGZPJMESA-N
• XLogP: 5.49
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid?

The IUPAC name of 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid (CID 66781786) is 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid is Cc1ccc2c(c1)N(C)C[C@@H](COc1ccc(C(=O)Nc3cc(Cl)cc(C(F)(F)C(=O)O)c3)c(F)c1)O2.

What is the InChIKey of 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid?

The InChIKey is STBHRDZILRVCOE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-14-3-6-23-22(7-14)32(2)12-19(37-23)13-36-18-4-5-20(21(28)11-18)24(33)31-17-9-15(8-16(27)10-17)26(29,30)25(34)35/h3-11,19H,12-13H2,1-2H3,(H,31,33)(H,34,35)/t19-/m0/s1.

What are the key properties of 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid?

2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid has a molecular weight of 534.92 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 66781786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).