dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate

C36H41NO12 — CID 89347661

IUPACdimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
SMILESCOCOc1cc(OC)c(OC)cc1-c1c(-c2ccc(CO)c(CO)c2)c(C(=O)OC)n(CCc2ccc(OC)c(OC)c2)c1C(=O)OC
InChIInChI=1S/C36H41NO12/c1-42-20-49-27-17-30(46-5)29(45-4)16-25(27)32-31(22-9-10-23(18-38)24(15-22)19-39)33(35(40)47-6)37(34(32)36(41)48-7)13-12-21-8-11-26(43-2)28(14-21)44-3/h8-11,14-17,38-39H,12-13,18-20H2,1-7H3
InChIKeyQWADCCPTOPDVRL-UHFFFAOYSA-N
MW679.72 g/mol
LogP4.64
Rot. Bonds16

About dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate

dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate (PubChem CID 89347661) has the molecular formula C36H41NO12 and a molecular weight of 679.72 g/mol. Its IUPAC name is dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
PubChem CID89347661
Molecular FormulaC36H41NO12
Molecular Weight679.72 g/mol
Exact Mass679.26
IUPAC Namedimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
SMILESCOCOc1cc(OC)c(OC)cc1-c1c(-c2ccc(CO)c(CO)c2)c(C(=O)OC)n(CCc2ccc(OC)c(OC)c2)c1C(=O)OC
InChIInChI=1S/C36H41NO12/c1-42-20-49-27-17-30(46-5)29(45-4)16-25(27)32-31(22-9-10-23(18-38)24(15-22)19-39)33(35(40)47-6)37(34(32)36(41)48-7)13-12-21-8-11-26(43-2)28(14-21)44-3/h8-11,14-17,38-39H,12-13,18-20H2,1-7H3
InChIKeyQWADCCPTOPDVRL-UHFFFAOYSA-N
XLogP4.64
TPSA153.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
CID 11520591
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 11227511
1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide
CID 89347558
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 102182848
2-[4-(4-hydroxyphenyl)-3-(methoxymethoxy)phenyl]acetic acid
CID 69378821
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330
[4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol
CID 67962813
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
CID 171933762
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
2-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]ethanol
CID 68603609

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate (CID 89347661) is dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate is COCOc1cc(OC)c(OC)cc1-c1c(-c2ccc(CO)c(CO)c2)c(C(=O)OC)n(CCc2ccc(OC)c(OC)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate?
The InChIKey is QWADCCPTOPDVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO12/c1-42-20-49-27-17-30(46-5)29(45-4)16-25(27)32-31(22-9-10-23(18-38)24(15-22)19-39)33(35(40)47-6)37(34(32)36(41)48-7)13-12-21-8-11-26(43-2)28(14-21)44-3/h8-11,14-17,38-39H,12-13,18-20H2,1-7H3.
What are the key properties of dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate?
dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate has a molecular weight of 679.72 g/mol, XLogP of 4.64, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 89347661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).