methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate

C19H16O3 — CID 73186808

IUPACmethyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C19H16O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,14H,1-2H3
InChIKeyDBGRKQJCOILVTB-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate

methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate (PubChem CID 73186808) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
PubChem CID73186808
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Namemethyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C19H16O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,14H,1-2H3
InChIKeyDBGRKQJCOILVTB-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate (CID 73186808) is methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate is COC=C(C(=O)OC)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate?
The InChIKey is DBGRKQJCOILVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,14H,1-2H3.
What are the key properties of methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate?
methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate has a molecular weight of 292.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate is sourced from PubChem (CID 73186808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).