(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C17H14BrClO3 — CID 7485964

IUPAC(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C17H14BrClO3/c1-21-16-7-6-14(18)10-13(16)5-8-17(20)22-11-12-3-2-4-15(19)9-12/h2-10H,11H2,1H3/b8-5+
InChIKeyRBXCQWXISSHIGF-VMPITWQZSA-N
MW381.65 g/mol
LogP4.87
Rot. Bonds5

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

(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 7485964) has the molecular formula C17H14BrClO3 and a molecular weight of 381.65 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID7485964
Molecular FormulaC17H14BrClO3
Molecular Weight381.65 g/mol
Exact Mass379.98
IUPAC Name(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C17H14BrClO3/c1-21-16-7-6-14(18)10-13(16)5-8-17(20)22-11-12-3-2-4-15(19)9-12/h2-10H,11H2,1H3/b8-5+
InChIKeyRBXCQWXISSHIGF-VMPITWQZSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.87
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

(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7571341
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185345
(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11358434
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
[2-(3-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4990555
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971522
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 55875195
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971426

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 7485964) is (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is COc1ccc(Br)cc1/C=C/C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is RBXCQWXISSHIGF-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14BrClO3/c1-21-16-7-6-14(18)10-13(16)5-8-17(20)22-11-12-3-2-4-15(19)9-12/h2-10H,11H2,1H3/b8-5+.
What are the key properties of (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 381.65 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7485964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).