methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate

C23H18O3 — CID 171662673

IUPACmethyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate
SMILESC#Cc1ccc(-c2ccc(C(=O)OC)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C23H18O3/c1-3-17-9-11-19(12-10-17)20-13-14-21(23(24)25-2)22(15-20)26-16-18-7-5-4-6-8-18/h1,4-15H,16H2,2H3
InChIKeyDRFZTSJVWDIIPM-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.70
Rot. Bonds5

About methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate

methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate (PubChem CID 171662673) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate
PubChem CID171662673
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Namemethyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate
SMILESC#Cc1ccc(-c2ccc(C(=O)OC)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C23H18O3/c1-3-17-9-11-19(12-10-17)20-13-14-21(23(24)25-2)22(15-20)26-16-18-7-5-4-6-8-18/h1,4-15H,16H2,2H3
InChIKeyDRFZTSJVWDIIPM-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.70
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

2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide;4-[2-[4-(hydrazinecarbonyl)-3-phenylmethoxyphenyl]ethynyl]-2-phenylmethoxybenzohydrazide;4-[4-(hydrazinecarbonyl)-3-phenylmethoxyphenyl]-2-phenylmethoxybenzohydrazide
CID 167560390
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
1-[4-(2-chlorophenyl)-2-phenylmethoxyphenyl]ethanone
CID 171037801
4-[3,5-bis[4-(hydrazinecarbonyl)-3-phenylmethoxyphenyl]phenyl]-2-phenylmethoxybenzohydrazide;4-[4-[4-(hydrazinecarbonyl)-3-phenylmethoxyphenyl]phenyl]-2-phenylmethoxybenzohydrazide;2-phenylmethoxy-4-[3,6,8-tris[4-(hydrazinecarbonyl)-3-phenylmethoxyphenyl]pyren-1-yl]benzohydrazide
CID 167662278
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate
CID 22088372
1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508535

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate?
The IUPAC name of methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate (CID 171662673) is methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate.
What is the SMILES notation for methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate?
The canonical SMILES for methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate is C#Cc1ccc(-c2ccc(C(=O)OC)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate?
The InChIKey is DRFZTSJVWDIIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3/c1-3-17-9-11-19(12-10-17)20-13-14-21(23(24)25-2)22(15-20)26-16-18-7-5-4-6-8-18/h1,4-15H,16H2,2H3.
What are the key properties of methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate?
methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate has a molecular weight of 342.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethynylphenyl)-2-phenylmethoxybenzoate is sourced from PubChem (CID 171662673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).