2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate

C18H19BrO5 — CID 68765801

IUPAC2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate
SMILESCOCCOC(=O)C=Cc1c(Br)c(OC)c2ccccc2c1OC
InChIInChI=1S/C18H19BrO5/c1-21-10-11-24-15(20)9-8-14-16(19)18(23-3)13-7-5-4-6-12(13)17(14)22-2/h4-9H,10-11H2,1-3H3
InChIKeyQFJAPLGTIGARAO-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.82
Rot. Bonds7

About 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate

2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 68765801) has the molecular formula C18H19BrO5 and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate
PubChem CID68765801
Molecular FormulaC18H19BrO5
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Name2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate
SMILESCOCCOC(=O)C=Cc1c(Br)c(OC)c2ccccc2c1OC
InChIInChI=1S/C18H19BrO5/c1-21-10-11-24-15(20)9-8-14-16(19)18(23-3)13-7-5-4-6-12(13)17(14)22-2/h4-9H,10-11H2,1-3H3
InChIKeyQFJAPLGTIGARAO-UHFFFAOYSA-N
XLogP3.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate
CID 75164236
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
CID 102374374
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-trimethylsilylethyl (E)-3-(6-methoxyquinolin-5-yl)prop-2-enoate
CID 169432205
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
4-hydroxybutyl (E)-3-anthracen-9-ylprop-2-enoate
CID 101205038
2-[3-(2-methoxyphenyl)prop-2-enoyloxy]ethyl-dimethylazanium
CID 3350650
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate (CID 68765801) is 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate is COCCOC(=O)C=Cc1c(Br)c(OC)c2ccccc2c1OC.
What is the InChIKey of 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is QFJAPLGTIGARAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO5/c1-21-10-11-24-15(20)9-8-14-16(19)18(23-3)13-7-5-4-6-12(13)17(14)22-2/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate?
2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 395.25 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 68765801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).