methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate

C22H21NO4 — CID 142934692

IUPACmethyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESC=CCOc1ccc(-c2c(-c3ccc(OC)cc3)c[nH]c2C(=O)OC)cc1
InChIInChI=1S/C22H21NO4/c1-4-13-27-18-11-7-16(8-12-18)20-19(14-23-21(20)22(24)26-3)15-5-9-17(25-2)10-6-15/h4-12,14,23H,1,13H2,2-3H3
InChIKeyWXBXCTWGMBIOCY-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.71
Rot. Bonds7

About methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate

methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 142934692) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID142934692
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namemethyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESC=CCOc1ccc(-c2c(-c3ccc(OC)cc3)c[nH]c2C(=O)OC)cc1
InChIInChI=1S/C22H21NO4/c1-4-13-27-18-11-7-16(8-12-18)20-19(14-23-21(20)22(24)26-3)15-5-9-17(25-2)10-6-15/h4-12,14,23H,1,13H2,2-3H3
InChIKeyWXBXCTWGMBIOCY-UHFFFAOYSA-N
XLogP4.71
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate (CID 142934692) is methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate is C=CCOc1ccc(-c2c(-c3ccc(OC)cc3)c[nH]c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is WXBXCTWGMBIOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-4-13-27-18-11-7-16(8-12-18)20-19(14-23-21(20)22(24)26-3)15-5-9-17(25-2)10-6-15/h4-12,14,23H,1,13H2,2-3H3.
What are the key properties of methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate?
methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 142934692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).