methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate

C18H19BrO4 — CID 118619218

IUPACmethyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCc2cc(C)cc(OC)c2)c(Br)c1
InChIInChI=1S/C18H19BrO4/c1-12-8-13(10-15(9-12)21-2)6-7-23-17-5-4-14(11-16(17)19)18(20)22-3/h4-5,8-11H,6-7H2,1-3H3
InChIKeyMNWMPCGGQBKGAM-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.17
Rot. Bonds6

About methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate

methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate (PubChem CID 118619218) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate
PubChem CID118619218
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Namemethyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCc2cc(C)cc(OC)c2)c(Br)c1
InChIInChI=1S/C18H19BrO4/c1-12-8-13(10-15(9-12)21-2)6-7-23-17-5-4-14(11-16(17)19)18(20)22-3/h4-5,8-11H,6-7H2,1-3H3
InChIKeyMNWMPCGGQBKGAM-UHFFFAOYSA-N
XLogP4.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate
CID 67076564
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide
CID 17072702
methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate
CID 36942712
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate (CID 118619218) is methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate is COC(=O)c1ccc(OCCc2cc(C)cc(OC)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate?
The InChIKey is MNWMPCGGQBKGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-12-8-13(10-15(9-12)21-2)6-7-23-17-5-4-14(11-16(17)19)18(20)22-3/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate?
methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate has a molecular weight of 379.25 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate is sourced from PubChem (CID 118619218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).