(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C18H15FO4 — CID 7622453

IUPAC(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)OCc1cccc(F)c1
InChIInChI=1S/C18H15FO4/c19-15-3-1-2-14(10-15)12-23-18(20)7-5-13-4-6-16-17(11-13)22-9-8-21-16/h1-7,10-11H,8-9,12H2/b7-5+
InChIKeyPOUCSMQJIQJYMD-FNORWQNLSA-N
MW314.31 g/mol
LogP3.35
Rot. Bonds4

About (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7622453) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7622453
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)OCc1cccc(F)c1
InChIInChI=1S/C18H15FO4/c19-15-3-1-2-14(10-15)12-23-18(20)7-5-13-4-6-16-17(11-13)22-9-8-21-16/h1-7,10-11H,8-9,12H2/b7-5+
InChIKeyPOUCSMQJIQJYMD-FNORWQNLSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724427
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230923
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623700
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623897
(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654049
bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate
CID 12501641
(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55475691
(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 18277205

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7622453) is (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCCO2)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is POUCSMQJIQJYMD-FNORWQNLSA-N. The full InChI is InChI=1S/C18H15FO4/c19-15-3-1-2-14(10-15)12-23-18(20)7-5-13-4-6-16-17(11-13)22-9-8-21-16/h1-7,10-11H,8-9,12H2/b7-5+.
What are the key properties of (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 314.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7622453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).