methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate

C35H35ClN4O6 — CID 157222644

IUPACmethyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2cccn2C)c(C)cc1N.COC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4.C14H16N2O2/c1-13-11-18(23-21(26)28-15-8-6-14(22)7-9-15)17(20(25)27-3)12-16(13)19-5-4-10-24(19)2;1-9-7-12(15)11(14(17)18-3)8-10(9)13-5-4-6-16(13)2/h4-12H,1-3H3,(H,23,26);4-8H,15H2,1-3H3
InChIKeyATECQTHZHYLDTO-UHFFFAOYSA-N
MW643.14 g/mol
LogP7.42
Rot. Bonds6

About methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate

methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate (PubChem CID 157222644) has the molecular formula C35H35ClN4O6 and a molecular weight of 643.14 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate
PubChem CID157222644
Molecular FormulaC35H35ClN4O6
Molecular Weight643.14 g/mol
Exact Mass642.22
IUPAC Namemethyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2cccn2C)c(C)cc1N.COC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4.C14H16N2O2/c1-13-11-18(23-21(26)28-15-8-6-14(22)7-9-15)17(20(25)27-3)12-16(13)19-5-4-10-24(19)2;1-9-7-12(15)11(14(17)18-3)8-10(9)13-5-4-6-16(13)2/h4-12H,1-3H3,(H,23,26);4-8H,15H2,1-3H3
InChIKeyATECQTHZHYLDTO-UHFFFAOYSA-N
XLogP7.42
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate?
The IUPAC name of methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate (CID 157222644) is methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate.
What is the SMILES notation for methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate?
The canonical SMILES for methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate is COC(=O)c1cc(-c2cccn2C)c(C)cc1N.COC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate?
The InChIKey is ATECQTHZHYLDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4.C14H16N2O2/c1-13-11-18(23-21(26)28-15-8-6-14(22)7-9-15)17(20(25)27-3)12-16(13)19-5-4-10-24(19)2;1-9-7-12(15)11(14(17)18-3)8-10(9)13-5-4-6-16(13)2/h4-12H,1-3H3,(H,23,26);4-8H,15H2,1-3H3.
What are the key properties of methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate?
methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate has a molecular weight of 643.14 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate is sourced from PubChem (CID 157222644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).