(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

C42H33Cl3F6N4O8 — CID 159735676

IUPAC(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
SMILESCOC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1.O=C(Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2O4.C14H13F3N2O2.C7H4Cl2O2/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;1-19-5-3-4-12(19)8-6-9(13(20)21-2)11(18)7-10(8)14(15,16)17;8-5-1-3-6(4-2-5)11-7(9)10/h3-11H,1-2H3,(H,26,29);3-7H,18H2,1-2H3;1-4H
InChIKeyNBUPOXMCZFOCCO-UHFFFAOYSA-N
MW942.09 g/mol
LogP11.92
Rot. Bonds7

About (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

(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 (PubChem CID 159735676) has the molecular formula C42H33Cl3F6N4O8 and a molecular weight of 942.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159735676
Molecular FormulaC42H33Cl3F6N4O8
Molecular Weight942.09 g/mol
Exact Mass940.13
IUPAC Name(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
SMILESCOC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1.O=C(Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2O4.C14H13F3N2O2.C7H4Cl2O2/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;1-19-5-3-4-12(19)8-6-9(13(20)21-2)11(18)7-10(8)14(15,16)17;8-5-1-3-6(4-2-5)11-7(9)10/h3-11H,1-2H3,(H,26,29);3-7H,18H2,1-2H3;1-4H
InChIKeyNBUPOXMCZFOCCO-UHFFFAOYSA-N
XLogP11.92
TPSA153.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.09
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 157490708
ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate
CID 143307128
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
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-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium
CID 153050133
methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
CID 164541567
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
CID 162717121

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1.O=C(Cl)Oc1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is NBUPOXMCZFOCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4.C14H13F3N2O2.C7H4Cl2O2/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;1-19-5-3-4-12(19)8-6-9(13(20)21-2)11(18)7-10(8)14(15,16)17;8-5-1-3-6(4-2-5)11-7(9)10/h3-11H,1-2H3,(H,26,29);3-7H,18H2,1-2H3;1-4H.
What are the key properties of (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?
(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 has a molecular weight of 942.09 g/mol, XLogP of 11.92, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159735676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).