methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate

C22H19N3O5 — CID 166185327

IUPACmethyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Oc3ccc(C#N)cc3OC)cc2)n1C
InChIInChI=1S/C22H19N3O5/c1-25-17(9-10-18(25)22(27)29-3)21(26)24-15-5-7-16(8-6-15)30-19-11-4-14(13-23)12-20(19)28-2/h4-12H,1-3H3,(H,24,26)
InChIKeyLQVUWDGGYQGARG-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.74
Rot. Bonds6

About methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate

methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 166185327) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID166185327
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Namemethyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Oc3ccc(C#N)cc3OC)cc2)n1C
InChIInChI=1S/C22H19N3O5/c1-25-17(9-10-18(25)22(27)29-3)21(26)24-15-5-7-16(8-6-15)30-19-11-4-14(13-23)12-20(19)28-2/h4-12H,1-3H3,(H,24,26)
InChIKeyLQVUWDGGYQGARG-UHFFFAOYSA-N
XLogP3.74
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-[4-(4-cyano-2-methoxyphenoxy)phenyl]oxolane-3-carboxamide
CID 95156729
N-[4-(4-cyano-2-methoxyphenoxy)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 52850188
1-[4-(4-cyano-2-methoxyphenoxy)phenyl]-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]urea
CID 164635051
N-[4-(4-cyano-2-methoxyphenoxy)phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 47093140
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
N-(4-cyanophenyl)-3-hydroxy-4-methoxybenzamide
CID 79726945
5-acetamido-N-(4-cyanophenyl)-2-methoxybenzamide
CID 110764577
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-(4-cyano-2-methoxyphenoxy)phenyl]propanamide
CID 47093142
2-amino-5-(4-cyano-2-methoxyphenoxy)benzamide
CID 61313483
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
2-(4-cyano-2-methoxyphenoxy)-N-(4-ethylphenyl)acetamide
CID 2492527

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate (CID 166185327) is methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(Oc3ccc(C#N)cc3OC)cc2)n1C.
What is the InChIKey of methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is LQVUWDGGYQGARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-25-17(9-10-18(25)22(27)29-3)21(26)24-15-5-7-16(8-6-15)30-19-11-4-14(13-23)12-20(19)28-2/h4-12H,1-3H3,(H,24,26).
What are the key properties of methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate?
methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-cyano-2-methoxyphenoxy)phenyl]carbamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 166185327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).