methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C21H21NO5 — CID 58183325

IUPACmethyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2ccc(CO)cc2)cc1-c1cc(CO)cc(OC)c1
InChIInChI=1S/C21H21NO5/c1-26-17-8-14(12-24)7-16(9-17)18-10-19(22-20(18)21(25)27-2)15-5-3-13(11-23)4-6-15/h3-10,22-24H,11-12H2,1-2H3
InChIKeyCPDLCWNAIDRGHL-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.13
Rot. Bonds6

About methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 58183325) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID58183325
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2ccc(CO)cc2)cc1-c1cc(CO)cc(OC)c1
InChIInChI=1S/C21H21NO5/c1-26-17-8-14(12-24)7-16(9-17)18-10-19(22-20(18)21(25)27-2)15-5-3-13(11-23)4-6-15/h3-10,22-24H,11-12H2,1-2H3
InChIKeyCPDLCWNAIDRGHL-UHFFFAOYSA-N
XLogP3.13
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 100951026
[3,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 22648579
[3-(2-chlorophenyl)-5-methoxyphenyl]methanol
CID 123183360
methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate
CID 157267999
3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 51038885
[4-(3-fluoro-5-methoxyphenyl)phenyl]methanol
CID 170385205
4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide
CID 159549908
2-hydroxyethyl 5-(4-methoxyphenyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 175876328
4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide
CID 159271775
ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 102235864
ethene;[3-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 144848774
ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
CID 126601198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 58183325) is methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(-c2ccc(CO)cc2)cc1-c1cc(CO)cc(OC)c1.
What is the InChIKey of methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is CPDLCWNAIDRGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-17-8-14(12-24)7-16(9-17)18-10-19(22-20(18)21(25)27-2)15-5-3-13(11-23)4-6-15/h3-10,22-24H,11-12H2,1-2H3.
What are the key properties of methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(hydroxymethyl)-5-methoxyphenyl]-5-[4-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 58183325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).