methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate

C23H25NO6 — CID 55917263

IUPACmethyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate
SMILESC=CCOc1ccc(C=CC(=O)Nc2ccc(OCC(=O)OC)cc2C)cc1OC
InChIInChI=1S/C23H25NO6/c1-5-12-29-20-10-6-17(14-21(20)27-3)7-11-22(25)24-19-9-8-18(13-16(19)2)30-15-23(26)28-4/h5-11,13-14H,1,12,15H2,2-4H3,(H,24,25)
InChIKeyOXFFGICRDQUZEW-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.77
Rot. Bonds10

About methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate

methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate (PubChem CID 55917263) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate
PubChem CID55917263
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namemethyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate
SMILESC=CCOc1ccc(C=CC(=O)Nc2ccc(OCC(=O)OC)cc2C)cc1OC
InChIInChI=1S/C23H25NO6/c1-5-12-29-20-10-6-17(14-21(20)27-3)7-11-22(25)24-19-9-8-18(13-16(19)2)30-15-23(26)28-4/h5-11,13-14H,1,12,15H2,2-4H3,(H,24,25)
InChIKeyOXFFGICRDQUZEW-UHFFFAOYSA-N
XLogP3.77
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3,5-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9096622
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 46461482
(E)-N-(3-methoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26914384
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 35249748
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 18081064
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9106866
methyl 2-[[4-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 34073243
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952369
(E)-N-(2-hydroxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 78783486
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate (CID 55917263) is methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate is C=CCOc1ccc(C=CC(=O)Nc2ccc(OCC(=O)OC)cc2C)cc1OC.
What is the InChIKey of methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate?
The InChIKey is OXFFGICRDQUZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-5-12-29-20-10-6-17(14-21(20)27-3)7-11-22(25)24-19-9-8-18(13-16(19)2)30-15-23(26)28-4/h5-11,13-14H,1,12,15H2,2-4H3,(H,24,25).
What are the key properties of methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate?
methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate has a molecular weight of 411.45 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate is sourced from PubChem (CID 55917263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).