[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C19H17F2NO6 — CID 8700810

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCOc1cc(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)ccc1OC(F)F
InChIInChI=1S/C19H17F2NO6/c1-25-15-8-11(6-7-14(15)28-19(20)21)10-26-17(23)9-16-18(24)22-12-4-2-3-5-13(12)27-16/h2-8,16,19H,9-10H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeySEZIIKSJBSMTTC-INIZCTEOSA-N
MW393.34 g/mol
LogP3.13
Rot. Bonds7

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 8700810) has the molecular formula C19H17F2NO6 and a molecular weight of 393.34 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID8700810
Molecular FormulaC19H17F2NO6
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCOc1cc(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)ccc1OC(F)F
InChIInChI=1S/C19H17F2NO6/c1-25-15-8-11(6-7-14(15)28-19(20)21)10-26-17(23)9-16-18(24)22-12-4-2-3-5-13(12)27-16/h2-8,16,19H,9-10H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeySEZIIKSJBSMTTC-INIZCTEOSA-N
XLogP3.13
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 8700810) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is COc1cc(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is SEZIIKSJBSMTTC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F2NO6/c1-25-15-8-11(6-7-14(15)28-19(20)21)10-26-17(23)9-16-18(24)22-12-4-2-3-5-13(12)27-16/h2-8,16,19H,9-10H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 393.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 8700810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).