6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H23Cl2F4N3O6 — CID 166853455

About 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 166853455) has the molecular formula C29H23Cl2F4N3O6 and a molecular weight of 656.42 g/mol. Its IUPAC name is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 166853455
• Molecular Formula: C29H23Cl2F4N3O6
• Molecular Weight: 656.42 g/mol
• Exact Mass: 655.09
• IUPAC Name: 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C29H23Cl2F4N3O6/c1-16(10-11-36-26(39)15-42-20-7-8-21(31)22(32)13-20)37-27(40)25-14-38(23-12-18(30)4-9-24(23)43-25)28(41)17-2-5-19(6-3-17)44-29(33,34)35/h2-9,12-13,25H,1,10-11,14-15H2,(H,36,39)(H,37,40)
• InChIKey: IDWFOODACVGTJI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 166853455) is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(Cl)ccc2O1.

What is the InChIKey of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IDWFOODACVGTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F4N3O6/c1-16(10-11-36-26(39)15-42-20-7-8-21(31)22(32)13-20)37-27(40)25-14-38(23-12-18(30)4-9-24(23)43-25)28(41)17-2-5-19(6-3-17)44-29(33,34)35/h2-9,12-13,25H,1,10-11,14-15H2,(H,36,39)(H,37,40).

What are the key properties of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 656.42 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 166853455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).