3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid

C18H19BrO4 — CID 159532616

IUPAC3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid
SMILESCOc1cc(CCc2cc(C(=O)O)ccc2C)cc(Br)c1OC
InChIInChI=1S/C18H19BrO4/c1-11-4-6-14(18(20)21)10-13(11)7-5-12-8-15(19)17(23-3)16(9-12)22-2/h4,6,8-10H,5,7H2,1-3H3,(H,20,21)
InChIKeyMKXJLZRBBCDLHG-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.26
Rot. Bonds6

About 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid

3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid (PubChem CID 159532616) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid
PubChem CID159532616
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid
SMILESCOc1cc(CCc2cc(C(=O)O)ccc2C)cc(Br)c1OC
InChIInChI=1S/C18H19BrO4/c1-11-4-6-14(18(20)21)10-13(11)7-5-12-8-15(19)17(23-3)16(9-12)22-2/h4,6,8-10H,5,7H2,1-3H3,(H,20,21)
InChIKeyMKXJLZRBBCDLHG-UHFFFAOYSA-N
XLogP4.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-methoxyphenol
CID 172870436
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
4-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 45428834
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059406
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid
CID 161349189
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059836

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid (CID 159532616) is 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid is COc1cc(CCc2cc(C(=O)O)ccc2C)cc(Br)c1OC.
What is the InChIKey of 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid?
The InChIKey is MKXJLZRBBCDLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-11-4-6-14(18(20)21)10-13(11)7-5-12-8-15(19)17(23-3)16(9-12)22-2/h4,6,8-10H,5,7H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid?
3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid has a molecular weight of 379.25 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid is sourced from PubChem (CID 159532616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).