ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate

C21H21NO4 — CID 10784117

IUPACethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H21NO4/c1-4-26-21(23)20-19(15-7-11-17(25-3)12-8-15)18(13-22-20)14-5-9-16(24-2)10-6-14/h5-13,22H,4H2,1-3H3
InChIKeySNGAKQKRQCUQKH-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.54
Rot. Bonds6

About ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate

ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 10784117) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID10784117
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Nameethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H21NO4/c1-4-26-21(23)20-19(15-7-11-17(25-3)12-8-15)18(13-22-20)14-5-9-16(24-2)10-6-14/h5-13,22H,4H2,1-3H3
InChIKeySNGAKQKRQCUQKH-UHFFFAOYSA-N
XLogP4.54
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate (CID 10784117) is ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is SNGAKQKRQCUQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-26-21(23)20-19(15-7-11-17(25-3)12-8-15)18(13-22-20)14-5-9-16(24-2)10-6-14/h5-13,22H,4H2,1-3H3.
What are the key properties of ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(4-methoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10784117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).