methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate

C19H15NO8 — CID 7716466

IUPACmethyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C19H15NO8/c1-25-19(22)13-4-2-12(3-5-13)10-26-18(21)7-6-14-8-16-17(28-11-27-16)9-15(14)20(23)24/h2-9H,10-11H2,1H3/b7-6+
InChIKeyRBIFPTWAPMPNPV-VOTSOKGWSA-N
MW385.33 g/mol
LogP2.87
Rot. Bonds6

About methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate

methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate (PubChem CID 7716466) has the molecular formula C19H15NO8 and a molecular weight of 385.33 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
PubChem CID7716466
Molecular FormulaC19H15NO8
Molecular Weight385.33 g/mol
Exact Mass385.08
IUPAC Namemethyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C19H15NO8/c1-25-19(22)13-4-2-12(3-5-13)10-26-18(21)7-6-14-8-16-17(28-11-27-16)9-15(14)20(23)24/h2-9H,10-11H2,1H3/b7-6+
InChIKeyRBIFPTWAPMPNPV-VOTSOKGWSA-N
XLogP2.87
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653212
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654049
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716648
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716534
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716605
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate (CID 7716466) is methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate?
The InChIKey is RBIFPTWAPMPNPV-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H15NO8/c1-25-19(22)13-4-2-12(3-5-13)10-26-18(21)7-6-14-8-16-17(28-11-27-16)9-15(14)20(23)24/h2-9H,10-11H2,1H3/b7-6+.
What are the key properties of methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate?
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate has a molecular weight of 385.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate is sourced from PubChem (CID 7716466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).