2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid

C18H15BrO5 — CID 67756319

IUPAC2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
SMILESCOc1ccc(Br)c(C=C(C)C(=O)Oc2ccccc2C(=O)O)c1
InChIInChI=1S/C18H15BrO5/c1-11(9-12-10-13(23-2)7-8-15(12)19)18(22)24-16-6-4-3-5-14(16)17(20)21/h3-10H,1-2H3,(H,20,21)
InChIKeyJGCVZWXJULVKIW-UHFFFAOYSA-N
MW391.22 g/mol
LogP4.16
Rot. Bonds5

About 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid

2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid (PubChem CID 67756319) has the molecular formula C18H15BrO5 and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
PubChem CID67756319
Molecular FormulaC18H15BrO5
Molecular Weight391.22 g/mol
Exact Mass390.01
IUPAC Name2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
SMILESCOc1ccc(Br)c(C=C(C)C(=O)Oc2ccccc2C(=O)O)c1
InChIInChI=1S/C18H15BrO5/c1-11(9-12-10-13(23-2)7-8-15(12)19)18(22)24-16-6-4-3-5-14(16)17(20)21/h3-10H,1-2H3,(H,20,21)
InChIKeyJGCVZWXJULVKIW-UHFFFAOYSA-N
XLogP4.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67755657
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67756144
(2-bromo-5-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 105079993
(2-methoxyphenyl) 2-bromo-5-methoxybenzoate
CID 8778433
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 44507388
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid?
The IUPAC name of 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid (CID 67756319) is 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid?
The canonical SMILES for 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid is COc1ccc(Br)c(C=C(C)C(=O)Oc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid?
The InChIKey is JGCVZWXJULVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO5/c1-11(9-12-10-13(23-2)7-8-15(12)19)18(22)24-16-6-4-3-5-14(16)17(20)21/h3-10H,1-2H3,(H,20,21).
What are the key properties of 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid?
2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid has a molecular weight of 391.22 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 67756319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).