(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one

C26H23BrO3 — CID 19541319

IUPAC(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1COc1ccc2c(c1)CCC2
InChIInChI=1S/C26H23BrO3/c1-29-26-14-6-18(5-13-25(28)20-7-10-23(27)11-8-20)15-22(26)17-30-24-12-9-19-3-2-4-21(19)16-24/h5-16H,2-4,17H2,1H3/b13-5+
InChIKeyIMBVXQUJTWAFPF-WLRTZDKTSA-N
MW463.37 g/mol
LogP6.42
Rot. Bonds7

About (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19541319) has the molecular formula C26H23BrO3 and a molecular weight of 463.37 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19541319
Molecular FormulaC26H23BrO3
Molecular Weight463.37 g/mol
Exact Mass462.08
IUPAC Name(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1COc1ccc2c(c1)CCC2
InChIInChI=1S/C26H23BrO3/c1-29-26-14-6-18(5-13-25(28)20-7-10-23(27)11-8-20)15-22(26)17-30-24-12-9-19-3-2-4-21(19)16-24/h5-16H,2-4,17H2,1H3/b13-5+
InChIKeyIMBVXQUJTWAFPF-WLRTZDKTSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
(E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19541346
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553154
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564846
(E)-1-(1-adamantyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571184
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 4748250
(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544242
(E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19541404
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566786
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
(E)-1-(4-hydroxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19564810

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one (CID 19541319) is (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1COc1ccc2c(c1)CCC2.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is IMBVXQUJTWAFPF-WLRTZDKTSA-N. The full InChI is InChI=1S/C26H23BrO3/c1-29-26-14-6-18(5-13-25(28)20-7-10-23(27)11-8-20)15-22(26)17-30-24-12-9-19-3-2-4-21(19)16-24/h5-16H,2-4,17H2,1H3/b13-5+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 463.37 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19541319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).