methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate

C18H14O5 — CID 132505605

IUPACmethyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C#CCOC(=O)c2ccccc2)cc1O
InChIInChI=1S/C18H14O5/c1-22-18(21)15-10-9-13(12-16(15)19)6-5-11-23-17(20)14-7-3-2-4-8-14/h2-4,7-10,12,19H,11H2,1H3
InChIKeyKDPPHCQLEAOGQT-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.39
Rot. Bonds3

About methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate

methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate (PubChem CID 132505605) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
PubChem CID132505605
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C#CCOC(=O)c2ccccc2)cc1O
InChIInChI=1S/C18H14O5/c1-22-18(21)15-10-9-13(12-16(15)19)6-5-11-23-17(20)14-7-3-2-4-8-14/h2-4,7-10,12,19H,11H2,1H3
InChIKeyKDPPHCQLEAOGQT-UHFFFAOYSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate
CID 162397607
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 159887668
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate (CID 132505605) is methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate is COC(=O)c1ccc(C#CCOC(=O)c2ccccc2)cc1O.
What is the InChIKey of methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate?
The InChIKey is KDPPHCQLEAOGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-22-18(21)15-10-9-13(12-16(15)19)6-5-11-23-17(20)14-7-3-2-4-8-14/h2-4,7-10,12,19H,11H2,1H3.
What are the key properties of methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate?
methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate has a molecular weight of 310.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate is sourced from PubChem (CID 132505605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).