methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate

C17H16O3 — CID 123957503

IUPACmethyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C17H16O3/c1-13-4-3-5-16(12-13)20-15-9-6-14(7-10-15)8-11-17(18)19-2/h3-12H,1-2H3
InChIKeyRPDVSKISUSJKGD-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.97
Rot. Bonds4

About methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate

methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate (PubChem CID 123957503) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
PubChem CID123957503
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C17H16O3/c1-13-4-3-5-16(12-13)20-15-9-6-14(7-10-15)8-11-17(18)19-2/h3-12H,1-2H3
InChIKeyRPDVSKISUSJKGD-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.97
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

methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
methyl (E)-3-[3-(4-hydroxyphenoxy)phenyl]prop-2-enoate
CID 67836527
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 20988627
methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
CID 19849257
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl (E)-3-(4-trimethylsilyloxyphenyl)prop-2-enoate
CID 5377244
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
1-methyl-3-[4-[4-(3-methylphenoxy)phenyl]phenoxy]benzene
CID 22967305

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate (CID 123957503) is methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(Oc2cccc(C)c2)cc1.
What is the InChIKey of methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate?
The InChIKey is RPDVSKISUSJKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-13-4-3-5-16(12-13)20-15-9-6-14(7-10-15)8-11-17(18)19-2/h3-12H,1-2H3.
What are the key properties of methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate?
methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 123957503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).