methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate

C22H19BrO3 — CID 59245026

IUPACmethyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/CBr)COc2cccc3ccccc23)cc1
InChIInChI=1S/C22H19BrO3/c1-25-22(24)19-11-9-16(10-12-19)13-17(14-23)15-26-21-8-4-6-18-5-2-3-7-20(18)21/h2-13H,14-15H2,1H3/b17-13-
InChIKeyPXEWOJDADOKRKX-LGMDPLHJSA-N
MW411.30 g/mol
LogP5.48
Rot. Bonds6

About methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate

methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate (PubChem CID 59245026) has the molecular formula C22H19BrO3 and a molecular weight of 411.30 g/mol. Its IUPAC name is methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
PubChem CID59245026
Molecular FormulaC22H19BrO3
Molecular Weight411.30 g/mol
Exact Mass410.05
IUPAC Namemethyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/CBr)COc2cccc3ccccc23)cc1
InChIInChI=1S/C22H19BrO3/c1-25-22(24)19-11-9-16(10-12-19)13-17(14-23)15-26-21-8-4-6-18-5-2-3-7-20(18)21/h2-13H,14-15H2,1H3/b17-13-
InChIKeyPXEWOJDADOKRKX-LGMDPLHJSA-N
XLogP5.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
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methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
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methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 91299887
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate
CID 140547243
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 91590334
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 140547245
methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 142688001
methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 91404250
N-hydroxy-4-[(E)-2-[(2-methoxyethylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzamide
CID 87225914
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 142672521
methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 66986986
(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate (CID 59245026) is methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(/CBr)COc2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate?
The InChIKey is PXEWOJDADOKRKX-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H19BrO3/c1-25-22(24)19-11-9-16(10-12-19)13-17(14-23)15-26-21-8-4-6-18-5-2-3-7-20(18)21/h2-13H,14-15H2,1H3/b17-13-.
What are the key properties of methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate?
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate has a molecular weight of 411.30 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate is sourced from PubChem (CID 59245026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).