(2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate

C24H27NO3 — CID 137331739

IUPAC(2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate
SMILESCCC(CCC(C)O)COC(=O)/C=C(\c1ccccc1)c1ccccc1C#N
InChIInChI=1S/C24H27NO3/c1-3-19(14-13-18(2)26)17-28-24(27)15-23(20-9-5-4-6-10-20)22-12-8-7-11-21(22)16-25/h4-12,15,18-19,26H,3,13-14,17H2,1-2H3/b23-15+
InChIKeyJFILGYOBUYXGHR-HZHRSRAPSA-N
MW377.48 g/mol
LogP4.72
Rot. Bonds9

About (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate

(2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate (PubChem CID 137331739) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate
PubChem CID137331739
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate
SMILESCCC(CCC(C)O)COC(=O)/C=C(\c1ccccc1)c1ccccc1C#N
InChIInChI=1S/C24H27NO3/c1-3-19(14-13-18(2)26)17-28-24(27)15-23(20-9-5-4-6-10-20)22-12-8-7-11-21(22)16-25/h4-12,15,18-19,26H,3,13-14,17H2,1-2H3/b23-15+
InChIKeyJFILGYOBUYXGHR-HZHRSRAPSA-N
XLogP4.72
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyanophenyl)-3-phenylprop-2-enoic acid
CID 77288209
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
CID 175176691
2-[(Z)-2-[2-(dimethylamino)ethoxy]-1-phenylethenyl]benzonitrile
CID 11415117
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
2-hydroxyethyl 3,3-diphenylprop-2-enoate
CID 15648396
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate?
The IUPAC name of (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate (CID 137331739) is (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate?
The canonical SMILES for (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate is CCC(CCC(C)O)COC(=O)/C=C(\c1ccccc1)c1ccccc1C#N.
What is the InChIKey of (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate?
The InChIKey is JFILGYOBUYXGHR-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H27NO3/c1-3-19(14-13-18(2)26)17-28-24(27)15-23(20-9-5-4-6-10-20)22-12-8-7-11-21(22)16-25/h4-12,15,18-19,26H,3,13-14,17H2,1-2H3/b23-15+.
What are the key properties of (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate?
(2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate has a molecular weight of 377.48 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 137331739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).