methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate

C24H27NO5 — CID 173378489

IUPACmethyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1COc1cc(C)c(C=NOCC2CO2)cc1C
InChIInChI=1S/C24H27NO5/c1-5-21(24(26)27-4)22-9-7-6-8-18(22)13-29-23-11-16(2)19(10-17(23)3)12-25-30-15-20-14-28-20/h5-12,20H,13-15H2,1-4H3
InChIKeyDXSVWPXLRVTAGY-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.21
Rot. Bonds9

About methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate

methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate (PubChem CID 173378489) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
PubChem CID173378489
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1COc1cc(C)c(C=NOCC2CO2)cc1C
InChIInChI=1S/C24H27NO5/c1-5-21(24(26)27-4)22-9-7-6-8-18(22)13-29-23-11-16(2)19(10-17(23)3)12-25-30-15-20-14-28-20/h5-12,20H,13-15H2,1-4H3
InChIKeyDXSVWPXLRVTAGY-UHFFFAOYSA-N
XLogP4.21
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate with MolForge

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Related Compounds

methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531399
methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378443
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123341056
methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531480
methyl 2-[2-[[2,5-dimethyl-4-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954973
methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532503
N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]but-2-enamide
CID 54096799
1-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]ethanone
CID 118967399
methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
CID 91392906
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
methyl (E)-2-[2-[[(E)-3-formyliminobutan-2-ylideneamino]oxymethyl]phenyl]but-2-enoate
CID 59954586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate?
The IUPAC name of methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate (CID 173378489) is methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate?
The canonical SMILES for methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate is CC=C(C(=O)OC)c1ccccc1COc1cc(C)c(C=NOCC2CO2)cc1C.
What is the InChIKey of methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate?
The InChIKey is DXSVWPXLRVTAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-5-21(24(26)27-4)22-9-7-6-8-18(22)13-29-23-11-16(2)19(10-17(23)3)12-25-30-15-20-14-28-20/h5-12,20H,13-15H2,1-4H3.
What are the key properties of methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate?
methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate has a molecular weight of 409.48 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate is sourced from PubChem (CID 173378489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).