[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C24H29NO6 — CID 71823147

IUPAC[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCCCc1ccc(NC(=O)COC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C24H29NO6/c1-5-6-7-17-8-11-19(12-9-17)25-22(26)16-31-23(27)13-10-18-14-20(28-2)24(30-4)21(15-18)29-3/h8-15H,5-7,16H2,1-4H3,(H,25,26)
InChIKeyZQEVMIZZVSNBBA-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.25
Rot. Bonds11

About [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 71823147) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID71823147
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCCCc1ccc(NC(=O)COC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C24H29NO6/c1-5-6-7-17-8-11-19(12-9-17)25-22(26)16-31-23(27)13-10-18-14-20(28-2)24(30-4)21(15-18)29-3/h8-15H,5-7,16H2,1-4H3,(H,25,26)
InChIKeyZQEVMIZZVSNBBA-UHFFFAOYSA-N
XLogP4.25
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.25
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

[2-(4-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4063451
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2360241
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823175
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 71823147) is [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is CCCCc1ccc(NC(=O)COC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is ZQEVMIZZVSNBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-5-6-7-17-8-11-19(12-9-17)25-22(26)16-31-23(27)13-10-18-14-20(28-2)24(30-4)21(15-18)29-3/h8-15H,5-7,16H2,1-4H3,(H,25,26).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 427.50 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71823147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).