(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid

C11H11BrO3 — CID 112621467

IUPAC(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
SMILESCOc1c(C)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C11H11BrO3/c1-7-5-9(12)6-8(11(7)15-2)3-4-10(13)14/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKeyOMOMNWVJBNIQRS-ONEGZZNKSA-N
MW271.11 g/mol
LogP2.86
Rot. Bonds3

About (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid

(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid (PubChem CID 112621467) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
PubChem CID112621467
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
SMILESCOc1c(C)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C11H11BrO3/c1-7-5-9(12)6-8(11(7)15-2)3-4-10(13)14/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKeyOMOMNWVJBNIQRS-ONEGZZNKSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621442
(E)-3-[5-bromo-2-(1-cyanoethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621462
(E)-3-[5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112621446
(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 115962451
(E)-3-[5-bromo-3-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962440
(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962473
(E)-3-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962480
(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19619468
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid (CID 112621467) is (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid is COc1c(C)cc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid?
The InChIKey is OMOMNWVJBNIQRS-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7-5-9(12)6-8(11(7)15-2)3-4-10(13)14/h3-6H,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid?
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 112621467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).