methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane

C49H48F12I2N4O13 — CID 157424305

IUPACmethyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane
SMILESCC1CCCO1.COC(=O)c1cc(C(C)=O)c(C(F)(F)F)cc1N.COC(=O)c1cc(C(C)=O)c(C(F)(F)F)cc1NC(C)=O.COC(=O)c1cc(I)c(C(F)(F)F)cc1N.COC(=O)c1cc(I)c(C(F)(F)F)cc1NC(C)=O
InChIInChI=1S/C13H12F3NO4.C11H9F3INO3.C11H10F3NO3.C9H7F3INO2.C5H10O/c1-6(18)8-4-9(12(20)21-3)11(17-7(2)19)5-10(8)13(14,15)16;1-5(17)16-9-4-7(11(12,13)14)8(15)3-6(9)10(18)19-2;1-5(16)6-3-7(10(17)18-2)9(15)4-8(6)11(12,13)14;1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12;1-5-3-2-4-6-5/h4-5H,1-3H3,(H,17,19);3-4H,1-2H3,(H,16,17);3-4H,15H2,1-2H3;2-3H,14H2,1H3;5H,2-4H2,1H3
InChIKeyBPTYFBYZAMGQMQ-UHFFFAOYSA-N
MW1382.72 g/mol
LogP11.85
Rot. Bonds8

About methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane

methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane (PubChem CID 157424305) has the molecular formula C49H48F12I2N4O13 and a molecular weight of 1382.72 g/mol. Its IUPAC name is methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane.

Molecular Properties

Compound Namemethyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane
PubChem CID157424305
Molecular FormulaC49H48F12I2N4O13
Molecular Weight1382.72 g/mol
Exact Mass1382.11
IUPAC Namemethyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane
SMILESCC1CCCO1.COC(=O)c1cc(C(C)=O)c(C(F)(F)F)cc1N.COC(=O)c1cc(C(C)=O)c(C(F)(F)F)cc1NC(C)=O.COC(=O)c1cc(I)c(C(F)(F)F)cc1N.COC(=O)c1cc(I)c(C(F)(F)F)cc1NC(C)=O
InChIInChI=1S/C13H12F3NO4.C11H9F3INO3.C11H10F3NO3.C9H7F3INO2.C5H10O/c1-6(18)8-4-9(12(20)21-3)11(17-7(2)19)5-10(8)13(14,15)16;1-5(17)16-9-4-7(11(12,13)14)8(15)3-6(9)10(18)19-2;1-5(16)6-3-7(10(17)18-2)9(15)4-8(6)11(12,13)14;1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12;1-5-3-2-4-6-5/h4-5H,1-3H3,(H,17,19);3-4H,1-2H3,(H,16,17);3-4H,15H2,1-2H3;2-3H,14H2,1H3;5H,2-4H2,1H3
InChIKeyBPTYFBYZAMGQMQ-UHFFFAOYSA-N
XLogP11.85
TPSA258.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.72
LogP ≤ 511.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane with MolForge

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Related Compounds

methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
CID 158073078
methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
CID 59164507
methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
CID 160708005
methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate
CID 59164515
methyl 2-acetamido-5-acetyl-4-(fluoromethyl)benzoate
CID 70641026
methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
CID 87381917
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 2-acetamido-4-chloro-5-iodobenzoate
CID 10689426
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131379370
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane?
The IUPAC name of methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane (CID 157424305) is methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane.
What is the SMILES notation for methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane?
The canonical SMILES for methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane is CC1CCCO1.COC(=O)c1cc(C(C)=O)c(C(F)(F)F)cc1N.COC(=O)c1cc(C(C)=O)c(C(F)(F)F)cc1NC(C)=O.COC(=O)c1cc(I)c(C(F)(F)F)cc1N.COC(=O)c1cc(I)c(C(F)(F)F)cc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane?
The InChIKey is BPTYFBYZAMGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4.C11H9F3INO3.C11H10F3NO3.C9H7F3INO2.C5H10O/c1-6(18)8-4-9(12(20)21-3)11(17-7(2)19)5-10(8)13(14,15)16;1-5(17)16-9-4-7(11(12,13)14)8(15)3-6(9)10(18)19-2;1-5(16)6-3-7(10(17)18-2)9(15)4-8(6)11(12,13)14;1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12;1-5-3-2-4-6-5/h4-5H,1-3H3,(H,17,19);3-4H,1-2H3,(H,16,17);3-4H,15H2,1-2H3;2-3H,14H2,1H3;5H,2-4H2,1H3.
What are the key properties of methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane?
methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane has a molecular weight of 1382.72 g/mol, XLogP of 11.85, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane is sourced from PubChem (CID 157424305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).