2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile

C22H23NO4 — CID 16555434

IUPAC2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESCCCOc1c(/C=C/C(=O)c2ccc(OCC#N)cc2)cccc1OCC
InChIInChI=1S/C22H23NO4/c1-3-15-27-22-18(6-5-7-21(22)25-4-2)10-13-20(24)17-8-11-19(12-9-17)26-16-14-23/h5-13H,3-4,15-16H2,1-2H3/b13-10+
InChIKeyQAABLMCQVDZYOS-JLHYYAGUSA-N
MW365.43 g/mol
LogP4.67
Rot. Bonds10

About 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile

2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile (PubChem CID 16555434) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
PubChem CID16555434
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESCCCOc1c(/C=C/C(=O)c2ccc(OCC#N)cc2)cccc1OCC
InChIInChI=1S/C22H23NO4/c1-3-15-27-22-18(6-5-7-21(22)25-4-2)10-13-20(24)17-8-11-19(12-9-17)26-16-14-23/h5-13H,3-4,15-16H2,1-2H3/b13-10+
InChIKeyQAABLMCQVDZYOS-JLHYYAGUSA-N
XLogP4.67
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215169
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate
CID 9447772
6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638176
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 9447495
2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54350459
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile (CID 16555434) is 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile is CCCOc1c(/C=C/C(=O)c2ccc(OCC#N)cc2)cccc1OCC.
What is the InChIKey of 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile?
The InChIKey is QAABLMCQVDZYOS-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-15-27-22-18(6-5-7-21(22)25-4-2)10-13-20(24)17-8-11-19(12-9-17)26-16-14-23/h5-13H,3-4,15-16H2,1-2H3/b13-10+.
What are the key properties of 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile has a molecular weight of 365.43 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile is sourced from PubChem (CID 16555434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).