methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate

C20H22O3 — CID 11758709

IUPACmethyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
SMILESC/C=C(\C(=O)OC)c1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C20H22O3/c1-5-17(20(21)22-4)18-9-7-6-8-16(18)13-23-19-12-14(2)10-11-15(19)3/h5-12H,13H2,1-4H3/b17-5-
InChIKeyFBOOPSRHCTTYOK-ZWSORDCHSA-N
MW310.39 g/mol
LogP4.46
Rot. Bonds5

About methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate

methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate (PubChem CID 11758709) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
PubChem CID11758709
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namemethyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
SMILESC/C=C(\C(=O)OC)c1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C20H22O3/c1-5-17(20(21)22-4)18-9-7-6-8-16(18)13-23-19-12-14(2)10-11-15(19)3/h5-12H,13H2,1-4H3/b17-5-
InChIKeyFBOOPSRHCTTYOK-ZWSORDCHSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.46
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 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]but-2-enamide
CID 54096799
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride
CID 85386598
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378443
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378489
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate
CID 18357810
methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531480
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]propan-2-yl 2-hydroxyacetate
CID 151599456
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-hydroxybutanoate
CID 10903568

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate (CID 11758709) is methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate is C/C=C(\C(=O)OC)c1ccccc1COc1cc(C)ccc1C.
What is the InChIKey of methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate?
The InChIKey is FBOOPSRHCTTYOK-ZWSORDCHSA-N. The full InChI is InChI=1S/C20H22O3/c1-5-17(20(21)22-4)18-9-7-6-8-16(18)13-23-19-12-14(2)10-11-15(19)3/h5-12H,13H2,1-4H3/b17-5-.
What are the key properties of methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate?
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate has a molecular weight of 310.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate is sourced from PubChem (CID 11758709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).