methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

C22H23NO7 — CID 102062888

IUPACmethyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(O)c1
InChIInChI=1S/C22H23NO7/c1-26-16-7-6-12(8-15(16)24)19-14(11-23-20(19)22(25)30-5)13-9-17(27-2)21(29-4)18(10-13)28-3/h6-11,23-24H,1-5H3
InChIKeyGPKFLXNCMXSYBI-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.88
Rot. Bonds7

About methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 102062888) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID102062888
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namemethyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(O)c1
InChIInChI=1S/C22H23NO7/c1-26-16-7-6-12(8-15(16)24)19-14(11-23-20(19)22(25)30-5)13-9-17(27-2)21(29-4)18(10-13)28-3/h6-11,23-24H,1-5H3
InChIKeyGPKFLXNCMXSYBI-UHFFFAOYSA-N
XLogP3.88
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331754
2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)thiophen-2-yl]phenol
CID 44814549
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)furan-3-yl]phenol
CID 53380486
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)thiophen-3-yl]phenol
CID 44814730
methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate
CID 142934692
2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenol
CID 11337247
ethyl 2-hydroxy-4-(3,4,5-trimethoxyphenyl)benzoate
CID 51042654
methyl 3-fluoro-4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221034
[3-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 59994721
methyl 5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 102453349
dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 13418739
3-(3-chloro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
CID 162653267

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (CID 102062888) is methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(O)c1.
What is the InChIKey of methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is GPKFLXNCMXSYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-26-16-7-6-12(8-15(16)24)19-14(11-23-20(19)22(25)30-5)13-9-17(27-2)21(29-4)18(10-13)28-3/h6-11,23-24H,1-5H3.
What are the key properties of methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102062888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).