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

C21H19ClN2O4 — CID 58532910

IUPACmethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4/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/h4-12H,1-3H3,(H,23,26)
InChIKeyPWPMKQONKZWMNT-UHFFFAOYSA-N
MW398.85 g/mol
LogP5.05
Rot. Bonds4

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

methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate (PubChem CID 58532910) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate
PubChem CID58532910
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Namemethyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4/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/h4-12H,1-3H3,(H,23,26)
InChIKeyPWPMKQONKZWMNT-UHFFFAOYSA-N
XLogP5.05
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate?
The IUPAC name of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate (CID 58532910) is methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate.
What is the SMILES notation for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate?
The canonical SMILES for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate is COC(=O)c1cc(-c2cccn2C)c(C)cc1NC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate?
The InChIKey is PWPMKQONKZWMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/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/h4-12H,1-3H3,(H,23,26).
What are the key properties of methyl 2-[(4-chlorophenoxy)carbonylamino]-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 398.85 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate is sourced from PubChem (CID 58532910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).