ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate

C23H26ClF3N2O4 — CID 143307128

IUPACethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate
SMILESCC.CC/C=C(\NC)c1cc(C(=O)OC)c(NC(=O)Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O4.C2H6/c1-4-5-17(26-2)14-10-15(19(28)30-3)18(11-16(14)21(23,24)25)27-20(29)31-13-8-6-12(22)7-9-13;1-2/h5-11,26H,4H2,1-3H3,(H,27,29);1-2H3/b17-5-;
InChIKeyTXKAILZDBZGLIW-PXQSGXIUSA-N
MW486.92 g/mol
LogP6.75
Rot. Bonds6

About ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate

ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate (PubChem CID 143307128) has the molecular formula C23H26ClF3N2O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate
PubChem CID143307128
Molecular FormulaC23H26ClF3N2O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Nameethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate
SMILESCC.CC/C=C(\NC)c1cc(C(=O)OC)c(NC(=O)Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O4.C2H6/c1-4-5-17(26-2)14-10-15(19(28)30-3)18(11-16(14)21(23,24)25)27-20(29)31-13-8-6-12(22)7-9-13;1-2/h5-11,26H,4H2,1-3H3,(H,27,29);1-2H3/b17-5-;
InChIKeyTXKAILZDBZGLIW-PXQSGXIUSA-N
XLogP6.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

(4-chlorophenyl) carbonochloridate;methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate
CID 159735676
methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
CID 59164507
methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
CID 87381917
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
CID 167437593
methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate
CID 69119857
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90722176
(4-methoxyphenyl) N-(5-chloro-2-methoxyphenyl)carbamate
CID 3332616
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
1-[(4-chlorophenoxy)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108885341
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate (CID 143307128) is ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate is CC.CC/C=C(\NC)c1cc(C(=O)OC)c(NC(=O)Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate?
The InChIKey is TXKAILZDBZGLIW-PXQSGXIUSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4.C2H6/c1-4-5-17(26-2)14-10-15(19(28)30-3)18(11-16(14)21(23,24)25)27-20(29)31-13-8-6-12(22)7-9-13;1-2/h5-11,26H,4H2,1-3H3,(H,27,29);1-2H3/b17-5-;.
What are the key properties of ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate?
ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate has a molecular weight of 486.92 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 143307128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).