methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate

C19H20O3 — CID 101362622

IUPACmethyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate
SMILESC=CCCc1cc(-c2ccccc2C(=O)OC)ccc1OC
InChIInChI=1S/C19H20O3/c1-4-5-8-15-13-14(11-12-18(15)21-2)16-9-6-7-10-17(16)19(20)22-3/h4,6-7,9-13H,1,5,8H2,2-3H3
InChIKeyHVGOTBNLZBFSMV-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.27
Rot. Bonds6

About methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate

methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate (PubChem CID 101362622) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate
PubChem CID101362622
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Namemethyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate
SMILESC=CCCc1cc(-c2ccccc2C(=O)OC)ccc1OC
InChIInChI=1S/C19H20O3/c1-4-5-8-15-13-14(11-12-18(15)21-2)16-9-6-7-10-17(16)19(20)22-3/h4,6-7,9-13H,1,5,8H2,2-3H3
InChIKeyHVGOTBNLZBFSMV-UHFFFAOYSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate
CID 19023938
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate
CID 140831551
methyl 2-(2,4-dimethoxyphenyl)benzoate
CID 14078327
2-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 70462111
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
2-but-3-enyl-1-methoxy-4-(2-methylprop-2-enyl)benzene
CID 123961498
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 59219271
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate
CID 145437469

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate?
The IUPAC name of methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate (CID 101362622) is methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate.
What is the SMILES notation for methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate?
The canonical SMILES for methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate is C=CCCc1cc(-c2ccccc2C(=O)OC)ccc1OC.
What is the InChIKey of methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate?
The InChIKey is HVGOTBNLZBFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-4-5-8-15-13-14(11-12-18(15)21-2)16-9-6-7-10-17(16)19(20)22-3/h4,6-7,9-13H,1,5,8H2,2-3H3.
What are the key properties of methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate?
methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate has a molecular weight of 296.37 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate is sourced from PubChem (CID 101362622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).