methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate

C25H20O3 — CID 54210249

IUPACmethyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC=Cc2ccccc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C25H20O3/c1-27-23-12-7-11-22(18-23)24-13-6-5-10-20(24)9-4-3-8-19-14-16-21(17-15-19)25(26)28-2/h4-7,9-18H,1-2H3
InChIKeyPVLMBSGZGKWFJO-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.21
Rot. Bonds4

About methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate

methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate (PubChem CID 54210249) has the molecular formula C25H20O3 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
PubChem CID54210249
Molecular FormulaC25H20O3
Molecular Weight368.43 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC=Cc2ccccc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C25H20O3/c1-27-23-12-7-11-22(18-23)24-13-6-5-10-20(24)9-4-3-8-19-14-16-21(17-15-19)25(26)28-2/h4-7,9-18H,1-2H3
InChIKeyPVLMBSGZGKWFJO-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54445065
4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54179556
4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54458635
methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 22125868
methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54156061
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
CID 22125784
methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate
CID 22125953
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872378
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The IUPAC name of methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate (CID 54210249) is methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate is COC(=O)c1ccc(C#CC=Cc2ccccc2-c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The InChIKey is PVLMBSGZGKWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3/c1-27-23-12-7-11-22(18-23)24-13-6-5-10-20(24)9-4-3-8-19-14-16-21(17-15-19)25(26)28-2/h4-7,9-18H,1-2H3.
What are the key properties of methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate?
methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 54210249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).