methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate

C18H18O3 — CID 82543553

IUPACmethyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cccc(-c2ccccc2OC)c1
InChIInChI=1S/C18H18O3/c1-13(11-18(19)21-3)14-7-6-8-15(12-14)16-9-4-5-10-17(16)20-2/h4-12H,1-3H3/b13-11+
InChIKeyHGUDUHSEMNDCHL-ACCUITESSA-N
MW282.34 g/mol
LogP3.94
Rot. Bonds4

About methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate

methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate (PubChem CID 82543553) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
PubChem CID82543553
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namemethyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cccc(-c2ccccc2OC)c1
InChIInChI=1S/C18H18O3/c1-13(11-18(19)21-3)14-7-6-8-15(12-14)16-9-4-5-10-17(16)20-2/h4-12H,1-3H3/b13-11+
InChIKeyHGUDUHSEMNDCHL-ACCUITESSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)benzoic acid
CID 2759547
1-[3-(2-methoxyphenyl)phenyl]-2-methylpropan-1-one
CID 82120149
3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 110447244
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 82543496
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
CID 82092538
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
CID 82543705
methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
CID 82543597
methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate
CID 110447202
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate (CID 82543553) is methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate is COC(=O)/C=C(\C)c1cccc(-c2ccccc2OC)c1.
What is the InChIKey of methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate?
The InChIKey is HGUDUHSEMNDCHL-ACCUITESSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(11-18(19)21-3)14-7-6-8-15(12-14)16-9-4-5-10-17(16)20-2/h4-12H,1-3H3/b13-11+.
What are the key properties of methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate?
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate has a molecular weight of 282.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate is sourced from PubChem (CID 82543553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).