ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate

C23H25NO7 — CID 18282870

IUPACethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)COc2ccc(C)cc2OC)cc1
InChIInChI=1S/C23H25NO7/c1-4-29-22(26)12-8-17-6-9-18(10-7-17)24-21(25)14-31-23(27)15-30-19-11-5-16(2)13-20(19)28-3/h5-13H,4,14-15H2,1-3H3,(H,24,25)/b12-8+
InChIKeyWBNQBYONSOJBSM-XYOKQWHBSA-N
MW427.45 g/mol
LogP3.14
Rot. Bonds10

About ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate (PubChem CID 18282870) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate
PubChem CID18282870
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Nameethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)COc2ccc(C)cc2OC)cc1
InChIInChI=1S/C23H25NO7/c1-4-29-22(26)12-8-17-6-9-18(10-7-17)24-21(25)14-31-23(27)15-30-19-11-5-16(2)13-20(19)28-3/h5-13H,4,14-15H2,1-3H3,(H,24,25)/b12-8+
InChIKeyWBNQBYONSOJBSM-XYOKQWHBSA-N
XLogP3.14
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate
CID 24529994
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4780132
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 30034039
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(4-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907929
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918544
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7999544
ethyl (E)-3-[4-[(5-fluoro-2-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 31146550

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate (CID 18282870) is ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)COc2ccc(C)cc2OC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate?
The InChIKey is WBNQBYONSOJBSM-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H25NO7/c1-4-29-22(26)12-8-17-6-9-18(10-7-17)24-21(25)14-31-23(27)15-30-19-11-5-16(2)13-20(19)28-3/h5-13H,4,14-15H2,1-3H3,(H,24,25)/b12-8+.
What are the key properties of ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate has a molecular weight of 427.45 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 18282870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).