ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate

C18H19BrO4 — CID 75164236

IUPACethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1c(Br)c(OC)c2ccccc2c1OC
InChIInChI=1S/C18H19BrO4/c1-5-23-18(20)11(2)10-14-15(19)17(22-4)13-9-7-6-8-12(13)16(14)21-3/h6-10H,5H2,1-4H3
InChIKeyXJSFOLBKJIOPAA-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.59
Rot. Bonds5

About ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate

ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate (PubChem CID 75164236) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate
PubChem CID75164236
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Nameethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1c(Br)c(OC)c2ccccc2c1OC
InChIInChI=1S/C18H19BrO4/c1-5-23-18(20)11(2)10-14-15(19)17(22-4)13-9-7-6-8-12(13)16(14)21-3/h6-10H,5H2,1-4H3
InChIKeyXJSFOLBKJIOPAA-UHFFFAOYSA-N
XLogP4.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-(1,3,4-trimethoxynaphthalen-2-yl)prop-2-enoate
CID 75164211
ethyl (E)-2-methyl-3-(2-methyl-1-benzofuran-3-yl)prop-2-enoate
CID 104503814
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
ethyl (E)-3-(2-chloro-3,4,5,6-tetramethoxyphenyl)-2-methylprop-2-enoate
CID 46179966
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate
CID 68765801
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate
CID 15880254
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
(4-ethoxycarbonyloxy-2,3-dimethoxynaphthalen-1-yl) ethyl carbonate
CID 14302873
ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
CID 144511366
ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
CID 139784414

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate (CID 75164236) is ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1c(Br)c(OC)c2ccccc2c1OC.
What is the InChIKey of ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate?
The InChIKey is XJSFOLBKJIOPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-5-23-18(20)11(2)10-14-15(19)17(22-4)13-9-7-6-8-12(13)16(14)21-3/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate?
ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate has a molecular weight of 379.25 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 75164236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).