methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate

C17H17NO3 — CID 67826724

IUPACmethyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)n1cccc1/C=C/c1ccccc1
InChIInChI=1S/C17H17NO3/c1-20-13-16(17(19)21-2)18-12-6-9-15(18)11-10-14-7-4-3-5-8-14/h3-13H,1-2H3/b11-10+,16-13?
InChIKeyCTRBBUWBBWOEMV-XTBKIUAWSA-N
MW283.33 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate

methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate (PubChem CID 67826724) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate
PubChem CID67826724
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)n1cccc1/C=C/c1ccccc1
InChIInChI=1S/C17H17NO3/c1-20-13-16(17(19)21-2)18-12-6-9-15(18)11-10-14-7-4-3-5-8-14/h3-13H,1-2H3/b11-10+,16-13?
InChIKeyCTRBBUWBBWOEMV-XTBKIUAWSA-N
XLogP3.28
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate (CID 67826724) is methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate is COC=C(C(=O)OC)n1cccc1/C=C/c1ccccc1.
What is the InChIKey of methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate?
The InChIKey is CTRBBUWBBWOEMV-XTBKIUAWSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-13-16(17(19)21-2)18-12-6-9-15(18)11-10-14-7-4-3-5-8-14/h3-13H,1-2H3/b11-10+,16-13?.
What are the key properties of methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate?
methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate has a molecular weight of 283.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate is sourced from PubChem (CID 67826724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).