(E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate

C10H7BrClO3- — CID 22134814

IUPAC(E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate
SMILESCOc1c(Br)cc(Cl)cc1/C=C/C(=O)[O-]
InChIInChI=1S/C10H8BrClO3/c1-15-10-6(2-3-9(13)14)4-7(12)5-8(10)11/h2-5H,1H3,(H,13,14)/p-1/b3-2+
InChIKeyZKVCEKXIVHQTGC-NSCUHMNNSA-M
MW290.52 g/mol
LogP1.87
Rot. Bonds3

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

(E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate (PubChem CID 22134814) has the molecular formula C10H7BrClO3- and a molecular weight of 290.52 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate
PubChem CID22134814
Molecular FormulaC10H7BrClO3-
Molecular Weight290.52 g/mol
Exact Mass288.93
IUPAC Name(E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate
SMILESCOc1c(Br)cc(Cl)cc1/C=C/C(=O)[O-]
InChIInChI=1S/C10H8BrClO3/c1-15-10-6(2-3-9(13)14)4-7(12)5-8(10)11/h2-5H,1H3,(H,13,14)/p-1/b3-2+
InChIKeyZKVCEKXIVHQTGC-NSCUHMNNSA-M
XLogP1.87
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.52
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 20984248
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
1-(3-bromo-5-chloro-2-methoxyphenyl)propan-1-one
CID 82630867
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate (CID 22134814) is (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate is COc1c(Br)cc(Cl)cc1/C=C/C(=O)[O-].
What is the InChIKey of (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate?
The InChIKey is ZKVCEKXIVHQTGC-NSCUHMNNSA-M. The full InChI is InChI=1S/C10H8BrClO3/c1-15-10-6(2-3-9(13)14)4-7(12)5-8(10)11/h2-5H,1H3,(H,13,14)/p-1/b3-2+.
What are the key properties of (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate?
(E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate has a molecular weight of 290.52 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 22134814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).