4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol

C21H21NO2 — CID 167585397

IUPAC4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol
SMILESC=C(O)CCc1ccc(-c2ccccc2)n1-c1ccccc1OC
InChIInChI=1S/C21H21NO2/c1-16(23)12-13-18-14-15-19(17-8-4-3-5-9-17)22(18)20-10-6-7-11-21(20)24-2/h3-11,14-15,23H,1,12-13H2,2H3
InChIKeyXSMZZWBXAOHXDP-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.16
Rot. Bonds6

About 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol

4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol (PubChem CID 167585397) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol.

Molecular Properties

Compound Name4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol
PubChem CID167585397
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol
SMILESC=C(O)CCc1ccc(-c2ccccc2)n1-c1ccccc1OC
InChIInChI=1S/C21H21NO2/c1-16(23)12-13-18-14-15-19(17-8-4-3-5-9-17)22(18)20-10-6-7-11-21(20)24-2/h3-11,14-15,23H,1,12-13H2,2H3
InChIKeyXSMZZWBXAOHXDP-UHFFFAOYSA-N
XLogP5.16
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate
CID 6977888
3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 7111572
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 1016312
3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 6974962
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]propanoate
CID 3638718
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1296670
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1260833

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol?
The IUPAC name of 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol (CID 167585397) is 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol.
What is the SMILES notation for 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol?
The canonical SMILES for 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol is C=C(O)CCc1ccc(-c2ccccc2)n1-c1ccccc1OC.
What is the InChIKey of 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol?
The InChIKey is XSMZZWBXAOHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-16(23)12-13-18-14-15-19(17-8-4-3-5-9-17)22(18)20-10-6-7-11-21(20)24-2/h3-11,14-15,23H,1,12-13H2,2H3.
What are the key properties of 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol?
4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol has a molecular weight of 319.40 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol is sourced from PubChem (CID 167585397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).