[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C24H27NO6 — CID 7432330

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C24H27NO6/c1-4-6-23(27)25-19-11-9-18(10-12-19)20(26)16-31-24(28)14-8-17-7-13-21(30-5-2)22(15-17)29-3/h7-15H,4-6,16H2,1-3H3,(H,25,27)/b14-8+
InChIKeySXCPYUVAOLCFNJ-RIYZIHGNSA-N
MW425.48 g/mol
LogP4.27
Rot. Bonds11

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7432330) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7432330
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C24H27NO6/c1-4-6-23(27)25-19-11-9-18(10-12-19)20(26)16-31-24(28)14-8-17-7-13-21(30-5-2)22(15-17)29-3/h7-15H,4-6,16H2,1-3H3,(H,25,27)/b14-8+
InChIKeySXCPYUVAOLCFNJ-RIYZIHGNSA-N
XLogP4.27
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4780132
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-(4-cyclohexylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253502
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549383
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 27268031

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7432330) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2ccc(OCC)c(OC)c2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is SXCPYUVAOLCFNJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H27NO6/c1-4-6-23(27)25-19-11-9-18(10-12-19)20(26)16-31-24(28)14-8-17-7-13-21(30-5-2)22(15-17)29-3/h7-15H,4-6,16H2,1-3H3,(H,25,27)/b14-8+.
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7432330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).