(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate

C19H19BrO3 — CID 19185323

IUPAC(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Oc1c(C)cccc1C
InChIInChI=1S/C19H19BrO3/c1-4-22-17-10-9-16(20)12-15(17)8-11-18(21)23-19-13(2)6-5-7-14(19)3/h5-12H,4H2,1-3H3/b11-8+
InChIKeyPSGVEMOFQWWJPX-DHZHZOJOSA-N
MW375.26 g/mol
LogP5.08
Rot. Bonds5

About (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate

(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate (PubChem CID 19185323) has the molecular formula C19H19BrO3 and a molecular weight of 375.26 g/mol. Its IUPAC name is (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
PubChem CID19185323
Molecular FormulaC19H19BrO3
Molecular Weight375.26 g/mol
Exact Mass374.05
IUPAC Name(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)Oc1c(C)cccc1C
InChIInChI=1S/C19H19BrO3/c1-4-22-17-10-9-16(20)12-15(17)8-11-18(21)23-19-13(2)6-5-7-14(19)3/h5-12H,4H2,1-3H3/b11-8+
InChIKeyPSGVEMOFQWWJPX-DHZHZOJOSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 55.08
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

(3-chlorophenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185345
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185409
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
3-(5-bromo-2-ethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4096467
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
(2,6-dimethylphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 734263
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
CID 20993241
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185393
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate (CID 19185323) is (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate is CCOc1ccc(Br)cc1/C=C/C(=O)Oc1c(C)cccc1C.
What is the InChIKey of (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
The InChIKey is PSGVEMOFQWWJPX-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H19BrO3/c1-4-22-17-10-9-16(20)12-15(17)8-11-18(21)23-19-13(2)6-5-7-14(19)3/h5-12H,4H2,1-3H3/b11-8+.
What are the key properties of (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate?
(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate has a molecular weight of 375.26 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).