dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate

C17H19NO5 — CID 13179846

IUPACdimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1cc(COc2cccc(C)c2)c(C(=O)OC)n1C
InChIInChI=1S/C17H19NO5/c1-11-6-5-7-13(8-11)23-10-12-9-14(16(19)21-3)18(2)15(12)17(20)22-4/h5-9H,10H2,1-4H3
InChIKeyOISFPFPCQGEMTO-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.49
Rot. Bonds5

About dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate

dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate (PubChem CID 13179846) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate
PubChem CID13179846
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namedimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1cc(COc2cccc(C)c2)c(C(=O)OC)n1C
InChIInChI=1S/C17H19NO5/c1-11-6-5-7-13(8-11)23-10-12-9-14(16(19)21-3)18(2)15(12)17(20)22-4/h5-9H,10H2,1-4H3
InChIKeyOISFPFPCQGEMTO-UHFFFAOYSA-N
XLogP2.49
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-2-[(3-methylphenoxy)methyl]benzene
CID 70995774
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
methyl 2-[[3-[(2,5-dimethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241250
3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908529
5-methyl-2-[(3-methylphenoxy)methyl]phenol
CID 117221129
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
1-methyl-2-[(3-methylphenoxy)methyl]benzene
CID 60627935
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
CID 117171568
3-hydroxy-4-[(3-methylphenoxy)methyl]benzoic acid
CID 117219662
1-methyl-3-[(3-methylphenoxy)methyl]indol-7-ol
CID 117181915
methyl 2-[(3-methylphenoxy)methyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 117256440

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate (CID 13179846) is dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate is COC(=O)c1cc(COc2cccc(C)c2)c(C(=O)OC)n1C.
What is the InChIKey of dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate?
The InChIKey is OISFPFPCQGEMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-11-6-5-7-13(8-11)23-10-12-9-14(16(19)21-3)18(2)15(12)17(20)22-4/h5-9H,10H2,1-4H3.
What are the key properties of dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate?
dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-3-[(3-methylphenoxy)methyl]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 13179846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).