[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

C27H35NO7 — CID 30442109

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C27H35NO7/c1-6-8-15-34-23-13-9-20(16-25(23)33-7-2)11-14-27(30)35-19-26(29)28(3)18-21-10-12-22(31-4)24(17-21)32-5/h9-14,16-17H,6-8,15,18-19H2,1-5H3/b14-11+
InChIKeyJFWLAJHNOLKDRS-SDNWHVSQSA-N
MW485.58 g/mol
LogP4.50
Rot. Bonds14

About [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 30442109) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID30442109
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C27H35NO7/c1-6-8-15-34-23-13-9-20(16-25(23)33-7-2)11-14-27(30)35-19-26(29)28(3)18-21-10-12-22(31-4)24(17-21)32-5/h9-14,16-17H,6-8,15,18-19H2,1-5H3/b14-11+
InChIKeyJFWLAJHNOLKDRS-SDNWHVSQSA-N
XLogP4.50
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253637
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7630650
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 55326967
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 30442109) is [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1OCC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is JFWLAJHNOLKDRS-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H35NO7/c1-6-8-15-34-23-13-9-20(16-25(23)33-7-2)11-14-27(30)35-19-26(29)28(3)18-21-10-12-22(31-4)24(17-21)32-5/h9-14,16-17H,6-8,15,18-19H2,1-5H3/b14-11+.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 485.58 g/mol, XLogP of 4.50, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 30442109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).