(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate

C27H25NO7 — CID 91441562

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate
SMILESCOc1ccc(C(OC)(c2ccc(OC)cc2)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C27H25NO7/c1-32-22-12-8-20(9-13-22)27(34-3,21-10-14-23(33-2)15-11-21)19-6-4-18(5-7-19)26(31)35-28-24(29)16-17-25(28)30/h4-17,29-30H,1-3H3
InChIKeyGPJUVMCMVYDGJE-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.12
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate (PubChem CID 91441562) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate
PubChem CID91441562
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate
SMILESCOc1ccc(C(OC)(c2ccc(OC)cc2)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C27H25NO7/c1-32-22-12-8-20(9-13-22)27(34-3,21-10-14-23(33-2)15-11-21)19-6-4-18(5-7-19)26(31)35-28-24(29)16-17-25(28)30/h4-17,29-30H,1-3H3
InChIKeyGPJUVMCMVYDGJE-UHFFFAOYSA-N
XLogP4.12
TPSA99.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate (CID 91441562) is (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate is COc1ccc(C(OC)(c2ccc(OC)cc2)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate?
The InChIKey is GPJUVMCMVYDGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c1-32-22-12-8-20(9-13-22)27(34-3,21-10-14-23(33-2)15-11-21)19-6-4-18(5-7-19)26(31)35-28-24(29)16-17-25(28)30/h4-17,29-30H,1-3H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate has a molecular weight of 475.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate is sourced from PubChem (CID 91441562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).