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

C18H15BrO5 — CID 7515461

IUPAC(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C18H15BrO5/c1-22-17-10-13(19)11(8-15(17)21)2-4-14(20)12-3-5-16-18(9-12)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3/b4-2+
InChIKeyLQHNSHKGQWOLNH-DUXPYHPUSA-N
MW391.22 g/mol
LogP3.83
Rot. Bonds4

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

(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 7515461) has the molecular formula C18H15BrO5 and a molecular weight of 391.22 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID7515461
Molecular FormulaC18H15BrO5
Molecular Weight391.22 g/mol
Exact Mass390.01
IUPAC Name(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C18H15BrO5/c1-22-17-10-13(19)11(8-15(17)21)2-4-14(20)12-3-5-16-18(9-12)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3/b4-2+
InChIKeyLQHNSHKGQWOLNH-DUXPYHPUSA-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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 73386196
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 76871231
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 29356514
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 70156537
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 169482902
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 60593840
1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071491
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 87017872

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 7515461) is (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is COc1cc(Br)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1O.
What is the InChIKey of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is LQHNSHKGQWOLNH-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H15BrO5/c1-22-17-10-13(19)11(8-15(17)21)2-4-14(20)12-3-5-16-18(9-12)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3/b4-2+.
What are the key properties of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
(E)-3-(2-bromo-5-hydroxy-4-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 (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 7515461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).