ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate

C19H27BrO2 — CID 177433609

IUPACethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate
SMILESCCCCc1cc(Br)cc(CCCC)c1/C=C/C(=O)OCC
InChIInChI=1S/C19H27BrO2/c1-4-7-9-15-13-17(20)14-16(10-8-5-2)18(15)11-12-19(21)22-6-3/h11-14H,4-10H2,1-3H3/b12-11+
InChIKeyRGLOLPLKVUKMCT-VAWYXSNFSA-N
MW367.33 g/mol
LogP5.71
Rot. Bonds9

About ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate

ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate (PubChem CID 177433609) has the molecular formula C19H27BrO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate
PubChem CID177433609
Molecular FormulaC19H27BrO2
Molecular Weight367.33 g/mol
Exact Mass366.12
IUPAC Nameethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate
SMILESCCCCc1cc(Br)cc(CCCC)c1/C=C/C(=O)OCC
InChIInChI=1S/C19H27BrO2/c1-4-7-9-15-13-17(20)14-16(10-8-5-2)18(15)11-12-19(21)22-6-3/h11-14H,4-10H2,1-3H3/b12-11+
InChIKeyRGLOLPLKVUKMCT-VAWYXSNFSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate
CID 101407383
ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate
CID 162420505
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
CID 87755101
CID 87755101
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate (CID 177433609) is ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate is CCCCc1cc(Br)cc(CCCC)c1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate?
The InChIKey is RGLOLPLKVUKMCT-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H27BrO2/c1-4-7-9-15-13-17(20)14-16(10-8-5-2)18(15)11-12-19(21)22-6-3/h11-14H,4-10H2,1-3H3/b12-11+.
What are the key properties of ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate?
ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate has a molecular weight of 367.33 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate is sourced from PubChem (CID 177433609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).