1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid

C27H23NO8 — CID 139773010

IUPAC1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(C(=O)O)c(-c3ccc(O)c(OC)c3)n2Cc2ccccc2)ccc1O
InChIInChI=1S/C27H23NO8/c1-35-20-12-16(8-10-18(20)29)24-22(26(31)32)23(27(33)34)25(17-9-11-19(30)21(13-17)36-2)28(24)14-15-6-4-3-5-7-15/h3-13,29-30H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyIPVLCMKPGXLVCT-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.70
Rot. Bonds8

About 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid

1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid (PubChem CID 139773010) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid
PubChem CID139773010
Molecular FormulaC27H23NO8
Molecular Weight489.48 g/mol
Exact Mass489.14
IUPAC Name1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(C(=O)O)c(-c3ccc(O)c(OC)c3)n2Cc2ccccc2)ccc1O
InChIInChI=1S/C27H23NO8/c1-35-20-12-16(8-10-18(20)29)24-22(26(31)32)23(27(33)34)25(17-9-11-19(30)21(13-17)36-2)28(24)14-15-6-4-3-5-7-15/h3-13,29-30H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyIPVLCMKPGXLVCT-UHFFFAOYSA-N
XLogP4.70
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid?
The IUPAC name of 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid (CID 139773010) is 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid?
The canonical SMILES for 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid is COc1cc(-c2c(C(=O)O)c(C(=O)O)c(-c3ccc(O)c(OC)c3)n2Cc2ccccc2)ccc1O.
What is the InChIKey of 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid?
The InChIKey is IPVLCMKPGXLVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO8/c1-35-20-12-16(8-10-18(20)29)24-22(26(31)32)23(27(33)34)25(17-9-11-19(30)21(13-17)36-2)28(24)14-15-6-4-3-5-7-15/h3-13,29-30H,14H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid?
1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid has a molecular weight of 489.48 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid is sourced from PubChem (CID 139773010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).