(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate

C17H15BrO5 — CID 74265991

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCc2cc3c(cc2Br)OCCO3)o1
InChIInChI=1S/C17H15BrO5/c1-11-2-3-13(23-11)4-5-17(19)22-10-12-8-15-16(9-14(12)18)21-7-6-20-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyFLFWKRJKAKIQHJ-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.88
Rot. Bonds4

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 74265991) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID74265991
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCc2cc3c(cc2Br)OCCO3)o1
InChIInChI=1S/C17H15BrO5/c1-11-2-3-13(23-11)4-5-17(19)22-10-12-8-15-16(9-14(12)18)21-7-6-20-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyFLFWKRJKAKIQHJ-UHFFFAOYSA-N
XLogP3.88
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-ylmethyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4539198
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
(2-chloro-3-pyridinyl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 72686983
(7-methyl-2-oxochromen-4-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3456159
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 8833865
(2-bromo-4-ethylphenyl) (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 932753
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907
(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875213
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2539330

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate (CID 74265991) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(C=CC(=O)OCc2cc3c(cc2Br)OCCO3)o1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is FLFWKRJKAKIQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-11-2-3-13(23-11)4-5-17(19)22-10-12-8-15-16(9-14(12)18)21-7-6-20-15/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 379.21 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 74265991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).