methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate

C26H22O3 — CID 22125868

IUPACmethyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#C/C=C/c2c(OC)cccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H22O3/c1-19-11-15-21(16-12-19)23-9-6-10-25(28-2)24(23)8-5-4-7-20-13-17-22(18-14-20)26(27)29-3/h5-6,8-18H,1-3H3/b8-5+
InChIKeyPHLIKEXMIHHRHU-VMPITWQZSA-N
MW382.46 g/mol
LogP5.52
Rot. Bonds4

About methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate

methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate (PubChem CID 22125868) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
PubChem CID22125868
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Namemethyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#C/C=C/c2c(OC)cccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H22O3/c1-19-11-15-21(16-12-19)23-9-6-10-25(28-2)24(23)8-5-4-7-20-13-17-22(18-14-20)26(27)29-3/h5-6,8-18H,1-3H3/b8-5+
InChIKeyPHLIKEXMIHHRHU-VMPITWQZSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The IUPAC name of methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate (CID 22125868) is methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate is COC(=O)c1ccc(C#C/C=C/c2c(OC)cccc2-c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The InChIKey is PHLIKEXMIHHRHU-VMPITWQZSA-N. The full InChI is InChI=1S/C26H22O3/c1-19-11-15-21(16-12-19)23-9-6-10-25(28-2)24(23)8-5-4-7-20-13-17-22(18-14-20)26(27)29-3/h5-6,8-18H,1-3H3/b8-5+.
What are the key properties of methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate?
methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 22125868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).