phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate

C26H21NO3 — CID 58211929

IUPACphenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate
SMILESCOc1ccc(/C=C/C2=NC(c3ccc(C(=O)Oc4ccccc4)cc3)=CC2)cc1
InChIInChI=1S/C26H21NO3/c1-29-23-16-8-19(9-17-23)7-14-22-15-18-25(27-22)20-10-12-21(13-11-20)26(28)30-24-5-3-2-4-6-24/h2-14,16-18H,15H2,1H3/b14-7+
InChIKeyUPXYRYXOENVXLR-VGOFMYFVSA-N
MW395.46 g/mol
LogP5.81
Rot. Bonds6

About phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate

phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate (PubChem CID 58211929) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate.

Molecular Properties

Compound Namephenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate
PubChem CID58211929
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Namephenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate
SMILESCOc1ccc(/C=C/C2=NC(c3ccc(C(=O)Oc4ccccc4)cc3)=CC2)cc1
InChIInChI=1S/C26H21NO3/c1-29-23-16-8-19(9-17-23)7-14-22-15-18-25(27-22)20-10-12-21(13-11-20)26(28)30-24-5-3-2-4-6-24/h2-14,16-18H,15H2,1H3/b14-7+
InChIKeyUPXYRYXOENVXLR-VGOFMYFVSA-N
XLogP5.81
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate?
The IUPAC name of phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate (CID 58211929) is phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate.
What is the SMILES notation for phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate?
The canonical SMILES for phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate is COc1ccc(/C=C/C2=NC(c3ccc(C(=O)Oc4ccccc4)cc3)=CC2)cc1.
What is the InChIKey of phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate?
The InChIKey is UPXYRYXOENVXLR-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H21NO3/c1-29-23-16-8-19(9-17-23)7-14-22-15-18-25(27-22)20-10-12-21(13-11-20)26(28)30-24-5-3-2-4-6-24/h2-14,16-18H,15H2,1H3/b14-7+.
What are the key properties of phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate?
phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate has a molecular weight of 395.46 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate is sourced from PubChem (CID 58211929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).