(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C17H12FNO6 — CID 8654049

IUPAC(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cccc(F)c1
InChIInChI=1S/C17H12FNO6/c18-13-3-1-2-11(6-13)9-23-17(20)5-4-12-7-15-16(25-10-24-15)8-14(12)19(21)22/h1-8H,9-10H2/b5-4+
InChIKeyVVARVDFJUNFYBA-SNAWJCMRSA-N
MW345.28 g/mol
LogP3.22
Rot. Bonds5

About (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8654049) has the molecular formula C17H12FNO6 and a molecular weight of 345.28 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8654049
Molecular FormulaC17H12FNO6
Molecular Weight345.28 g/mol
Exact Mass345.06
IUPAC Name(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cccc(F)c1
InChIInChI=1S/C17H12FNO6/c18-13-3-1-2-11(6-13)9-23-17(20)5-4-12-7-15-16(25-10-24-15)8-14(12)19(21)22/h1-8H,9-10H2/b5-4+
InChIKeyVVARVDFJUNFYBA-SNAWJCMRSA-N
XLogP3.22
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716491
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653765
(3,4-dimethylphenyl) (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9192248
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8654049) is (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is VVARVDFJUNFYBA-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H12FNO6/c18-13-3-1-2-11(6-13)9-23-17(20)5-4-12-7-15-16(25-10-24-15)8-14(12)19(21)22/h1-8H,9-10H2/b5-4+.
What are the key properties of (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 345.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8654049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).