(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid

C10H8BrClO3 — CID 898902

IUPAC(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1c(Cl)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C10H8BrClO3/c1-15-10-6(2-3-9(13)14)4-7(11)5-8(10)12/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyGMXRDEQHWGMZRY-NSCUHMNNSA-N
MW291.53 g/mol
LogP3.21
Rot. Bonds3

About (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid

(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid (PubChem CID 898902) has the molecular formula C10H8BrClO3 and a molecular weight of 291.53 g/mol. Its IUPAC name is (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
PubChem CID898902
Molecular FormulaC10H8BrClO3
Molecular Weight291.53 g/mol
Exact Mass289.93
IUPAC Name(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1c(Cl)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C10H8BrClO3/c1-15-10-6(2-3-9(13)14)4-7(11)5-8(10)12/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyGMXRDEQHWGMZRY-NSCUHMNNSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 53.21
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-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19619468
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
CID 20991680
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964
(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid
CID 42553141
3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 53401820
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid (CID 898902) is (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid is COc1c(Cl)cc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid?
The InChIKey is GMXRDEQHWGMZRY-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8BrClO3/c1-15-10-6(2-3-9(13)14)4-7(11)5-8(10)12/h2-5H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid?
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid has a molecular weight of 291.53 g/mol, XLogP of 3.21, 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-3-chloro-2-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 898902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).