ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate

C17H21NO6 — CID 71605161

IUPACethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(OC(=O)N(CC)CC)ccc2c1OCO2
InChIInChI=1S/C17H21NO6/c1-4-18(5-2)17(20)24-13-8-9-14-16(23-11-22-14)12(13)7-10-15(19)21-6-3/h7-10H,4-6,11H2,1-3H3/b10-7+
InChIKeyNFLFNYDALIJUDU-JXMROGBWSA-N
MW335.36 g/mol
LogP2.83
Rot. Bonds6

About ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate

ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate (PubChem CID 71605161) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate
PubChem CID71605161
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Nameethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(OC(=O)N(CC)CC)ccc2c1OCO2
InChIInChI=1S/C17H21NO6/c1-4-18(5-2)17(20)24-13-8-9-14-16(23-11-22-14)12(13)7-10-15(19)21-6-3/h7-10H,4-6,11H2,1-3H3/b10-7+
InChIKeyNFLFNYDALIJUDU-JXMROGBWSA-N
XLogP2.83
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid
CID 71605327
[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate
CID 71605330
methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
CID 71605511
ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 171486615
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9337594
methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 71604823
ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate
CID 27902598
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
CID 170877122

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate (CID 71605161) is ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(OC(=O)N(CC)CC)ccc2c1OCO2.
What is the InChIKey of ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate?
The InChIKey is NFLFNYDALIJUDU-JXMROGBWSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-18(5-2)17(20)24-13-8-9-14-16(23-11-22-14)12(13)7-10-15(19)21-6-3/h7-10H,4-6,11H2,1-3H3/b10-7+.
What are the key properties of ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate?
ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate has a molecular weight of 335.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate is sourced from PubChem (CID 71605161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).