prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate

C18H16O3 — CID 91681572

IUPACprop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1cccc(OCc2ccccc2C)c1
InChIInChI=1S/C18H16O3/c1-3-11-20-18(19)15-9-6-10-17(12-15)21-13-16-8-5-4-7-14(16)2/h1,4-10,12H,11,13H2,2H3
InChIKeyRTDAIMYFNDOZAD-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.36
Rot. Bonds5

About prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate

prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate (PubChem CID 91681572) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate
PubChem CID91681572
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Nameprop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1cccc(OCc2ccccc2C)c1
InChIInChI=1S/C18H16O3/c1-3-11-20-18(19)15-9-6-10-17(12-15)21-13-16-8-5-4-7-14(16)2/h1,4-10,12H,11,13H2,2H3
InChIKeyRTDAIMYFNDOZAD-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.36
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

1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 91681581
prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
CID 82534190
1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone
CID 142213591
N-(2-hydroxypropyl)-3-[(2-methylphenyl)methoxy]benzamide
CID 111432837
N-fluoro-3-[(2-fluoro-3-methylphenyl)methoxy]benzamide
CID 150788905
2-(2-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10519489
1-methyl-2-[(3-methylphenoxy)methyl]benzene
CID 60627935
cyanomethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2637058
3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide
CID 47070755
2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22682178
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate?
The IUPAC name of prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate (CID 91681572) is prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate?
The canonical SMILES for prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate is C#CCOC(=O)c1cccc(OCc2ccccc2C)c1.
What is the InChIKey of prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate?
The InChIKey is RTDAIMYFNDOZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-3-11-20-18(19)15-9-6-10-17(12-15)21-13-16-8-5-4-7-14(16)2/h1,4-10,12H,11,13H2,2H3.
What are the key properties of prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate?
prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate has a molecular weight of 280.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 91681572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).