[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C25H29F2NO7 — CID 24686184

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1OCC
InChIInChI=1S/C25H29F2NO7/c1-4-32-19-9-6-18(15-22(19)33-5-2)12-13-28-23(29)16-34-24(30)11-8-17-7-10-20(35-25(26)27)21(14-17)31-3/h6-11,14-15,25H,4-5,12-13,16H2,1-3H3,(H,28,29)/b11-8+
InChIKeyBAQRXFYSYOYYFA-DHZHZOJOSA-N
MW493.50 g/mol
LogP4.01
Rot. Bonds14

About [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 24686184) has the molecular formula C25H29F2NO7 and a molecular weight of 493.50 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID24686184
Molecular FormulaC25H29F2NO7
Molecular Weight493.50 g/mol
Exact Mass493.19
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1OCC
InChIInChI=1S/C25H29F2NO7/c1-4-32-19-9-6-18(15-22(19)33-5-2)12-13-28-23(29)16-34-24(30)11-8-17-7-10-20(35-25(26)27)21(14-17)31-3/h6-11,14-15,25H,4-5,12-13,16H2,1-3H3,(H,28,29)/b11-8+
InChIKeyBAQRXFYSYOYYFA-DHZHZOJOSA-N
XLogP4.01
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.01
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

Rubemamine
CID 1042026
3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-2-propenamide
CID 1042025
4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-oxo-2-butenoic acid
CID 1549958
4-{(1e)-3-Oxo-3-[(2-Phenylethyl)amino]prop-1-En-1-Yl}-1,2-Phenylene Diacetate
CID 11957394
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 707185
Syncarpamide
CID 11753871
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2387718
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2401830
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2402432
2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-oxoethyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2415983
Methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate
CID 3646368
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5854262

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 24686184) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is BAQRXFYSYOYYFA-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H29F2NO7/c1-4-32-19-9-6-18(15-22(19)33-5-2)12-13-28-23(29)16-34-24(30)11-8-17-7-10-20(35-25(26)27)21(14-17)31-3/h6-11,14-15,25H,4-5,12-13,16H2,1-3H3,(H,28,29)/b11-8+.
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 493.50 g/mol, XLogP of 4.01, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 24686184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).