methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate

C19H18O3 — CID 71503765

IUPACmethyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(C#CCCOCc2ccccc2)cc1
InChIInChI=1S/C19H18O3/c1-21-19(20)18-12-10-16(11-13-18)7-5-6-14-22-15-17-8-3-2-4-9-17/h2-4,8-13H,6,14-15H2,1H3
InChIKeyRFETYICBFRDSLE-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.43
Rot. Bonds5

About methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate

methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate (PubChem CID 71503765) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
PubChem CID71503765
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Namemethyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(C#CCCOCc2ccccc2)cc1
InChIInChI=1S/C19H18O3/c1-21-19(20)18-12-10-16(11-13-18)7-5-6-14-22-15-17-8-3-2-4-9-17/h2-4,8-13H,6,14-15H2,1H3
InChIKeyRFETYICBFRDSLE-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate
CID 135066038
methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate
CID 102349340
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one
CID 53330416
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
CID 71419584
benzyl propanoate;methyl benzoate
CID 70307580
methyl 4-[bis(phenylmethoxy)methoxy]benzoate
CID 142638924

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate?
The IUPAC name of methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate (CID 71503765) is methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate?
The canonical SMILES for methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate is COC(=O)c1ccc(C#CCCOCc2ccccc2)cc1.
What is the InChIKey of methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate?
The InChIKey is RFETYICBFRDSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-21-19(20)18-12-10-16(11-13-18)7-5-6-14-22-15-17-8-3-2-4-9-17/h2-4,8-13H,6,14-15H2,1H3.
What are the key properties of methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate?
methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate has a molecular weight of 294.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate is sourced from PubChem (CID 71503765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).