3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C18H15BrO5 — CID 73386196

IUPAC3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O
InChIInChI=1S/C18H15BrO5/c1-22-17-9-11(8-13(19)18(17)21)2-4-14(20)12-3-5-15-16(10-12)24-7-6-23-15/h2-5,8-10,21H,6-7H2,1H3
InChIKeyOHBCYSLITCSBEJ-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.83
Rot. Bonds4

About 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 73386196) has the molecular formula C18H15BrO5 and a molecular weight of 391.22 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID73386196
Molecular FormulaC18H15BrO5
Molecular Weight391.22 g/mol
Exact Mass390.01
IUPAC Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O
InChIInChI=1S/C18H15BrO5/c1-22-17-9-11(8-13(19)18(17)21)2-4-14(20)12-3-5-15-16(10-12)24-7-6-23-15/h2-5,8-10,21H,6-7H2,1H3
InChIKeyOHBCYSLITCSBEJ-UHFFFAOYSA-N
XLogP3.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4815919
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 8831965
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 6212890
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one
CID 76878224
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 73386196) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is OHBCYSLITCSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO5/c1-22-17-9-11(8-13(19)18(17)21)2-4-14(20)12-3-5-15-16(10-12)24-7-6-23-15/h2-5,8-10,21H,6-7H2,1H3.
What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 391.22 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 73386196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).