ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate

C18H18BrClO4 — CID 91682296

IUPACethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
SMILESCCOC(=O)c1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C18H18BrClO4/c1-3-22-16-10-13(18(21)23-4-2)9-14(19)17(16)24-11-12-7-5-6-8-15(12)20/h5-10H,3-4,11H2,1-2H3
InChIKeyGQYOWCDKDAPYAR-UHFFFAOYSA-N
MW413.70 g/mol
LogP5.26
Rot. Bonds7

About ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate

ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate (PubChem CID 91682296) has the molecular formula C18H18BrClO4 and a molecular weight of 413.70 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
PubChem CID91682296
Molecular FormulaC18H18BrClO4
Molecular Weight413.70 g/mol
Exact Mass412.01
IUPAC Nameethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
SMILESCCOC(=O)c1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C18H18BrClO4/c1-3-22-16-10-13(18(21)23-4-2)9-14(19)17(16)24-11-12-7-5-6-8-15(12)20/h5-10H,3-4,11H2,1-2H3
InChIKeyGQYOWCDKDAPYAR-UHFFFAOYSA-N
XLogP5.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.70
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate
CID 91685998
ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91685967
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 53267023
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170939
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
CID 91682344
5-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2H-tetrazole
CID 132592950
3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]benzohydrazide
CID 91685973
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide
CID 53267982

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate?
The IUPAC name of ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate (CID 91682296) is ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate?
The canonical SMILES for ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate is CCOC(=O)c1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1.
What is the InChIKey of ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate?
The InChIKey is GQYOWCDKDAPYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO4/c1-3-22-16-10-13(18(21)23-4-2)9-14(19)17(16)24-11-12-7-5-6-8-15(12)20/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate?
ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate has a molecular weight of 413.70 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate is sourced from PubChem (CID 91682296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).