(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate

C17H14BrClO3 — CID 19185345

IUPAC(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C17H14BrClO3/c1-2-21-16-8-7-13(18)10-12(16)6-9-17(20)22-15-5-3-4-14(19)11-15/h3-11H,2H2,1H3/b9-6+
InChIKeyLDSWXNANDXSWKZ-RMKNXTFCSA-N
MW381.65 g/mol
LogP5.12
Rot. Bonds5

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

(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate (PubChem CID 19185345) has the molecular formula C17H14BrClO3 and a molecular weight of 381.65 g/mol. Its IUPAC name is (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
PubChem CID19185345
Molecular FormulaC17H14BrClO3
Molecular Weight381.65 g/mol
Exact Mass379.98
IUPAC Name(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C17H14BrClO3/c1-2-21-16-8-7-13(18)10-12(16)6-9-17(20)22-15-5-3-4-14(19)11-15/h3-11H,2H2,1H3/b9-6+
InChIKeyLDSWXNANDXSWKZ-RMKNXTFCSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185323
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185393
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185409
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
(E)-N-(4-bromo-2-chlorophenyl)-3-(5-bromo-2-ethoxyphenyl)prop-2-enamide
CID 53267913
(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methanone
CID 43311306
(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 5103095

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate (CID 19185345) is (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate is CCOc1ccc(Br)cc1/C=C/C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The InChIKey is LDSWXNANDXSWKZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14BrClO3/c1-2-21-16-8-7-13(18)10-12(16)6-9-17(20)22-15-5-3-4-14(19)11-15/h3-11H,2H2,1H3/b9-6+.
What are the key properties of (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate has a molecular weight of 381.65 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).