[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C17H13ClN2O7 — CID 8661014

IUPAC[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)NNC(=O)c1ccco1
InChIInChI=1S/C17H13ClN2O7/c18-11-6-10(7-13-16(11)27-9-26-13)3-4-15(22)25-8-14(21)19-20-17(23)12-2-1-5-24-12/h1-7H,8-9H2,(H,19,21)(H,20,23)/b4-3+
InChIKeyAMQCGIDYGHHIMV-ONEGZZNKSA-N
MW392.75 g/mol
LogP1.68
Rot. Bonds5

About [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8661014) has the molecular formula C17H13ClN2O7 and a molecular weight of 392.75 g/mol. Its IUPAC name is [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8661014
Molecular FormulaC17H13ClN2O7
Molecular Weight392.75 g/mol
Exact Mass392.04
IUPAC Name[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)NNC(=O)c1ccco1
InChIInChI=1S/C17H13ClN2O7/c18-11-6-10(7-13-16(11)27-9-26-13)3-4-15(22)25-8-14(21)19-20-17(23)12-2-1-5-24-12/h1-7H,8-9H2,(H,19,21)(H,20,23)/b4-3+
InChIKeyAMQCGIDYGHHIMV-ONEGZZNKSA-N
XLogP1.68
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632969
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660845
N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]furan-2-carbohydrazide
CID 9428090
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660874
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660928
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632948
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8674007

Frequently Asked Questions

What is the IUPAC name of [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8661014) is [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)NNC(=O)c1ccco1.
What is the InChIKey of [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is AMQCGIDYGHHIMV-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H13ClN2O7/c18-11-6-10(7-13-16(11)27-9-26-13)3-4-15(22)25-8-14(21)19-20-17(23)12-2-1-5-24-12/h1-7H,8-9H2,(H,19,21)(H,20,23)/b4-3+.
What are the key properties of [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 392.75 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8661014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).