(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate

C18H14BrClO4 — CID 8663091

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H14BrClO4/c19-15-3-1-2-12(6-15)4-5-17(21)23-10-14-8-16(20)7-13-9-22-11-24-18(13)14/h1-8H,9-11H2/b5-4+
InChIKeyQXQPDQNYASVBBG-SNAWJCMRSA-N
MW409.66 g/mol
LogP4.73
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 8663091) has the molecular formula C18H14BrClO4 and a molecular weight of 409.66 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID8663091
Molecular FormulaC18H14BrClO4
Molecular Weight409.66 g/mol
Exact Mass407.98
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H14BrClO4/c19-15-3-1-2-12(6-15)4-5-17(21)23-10-14-8-16(20)7-13-9-22-11-24-18(13)14/h1-8H,9-11H2/b5-4+
InChIKeyQXQPDQNYASVBBG-SNAWJCMRSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 54.73
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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
CID 4617812
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3264717
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 9475636
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4037286
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate (CID 8663091) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is QXQPDQNYASVBBG-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H14BrClO4/c19-15-3-1-2-12(6-15)4-5-17(21)23-10-14-8-16(20)7-13-9-22-11-24-18(13)14/h1-8H,9-11H2/b5-4+.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 409.66 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8663091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).