2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile

C19H16ClNO4 — CID 9447495

IUPAC2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESCCOc1cc(/C=C/C(=O)c2ccc(OCC#N)cc2)cc(Cl)c1O
InChIInChI=1S/C19H16ClNO4/c1-2-24-18-12-13(11-16(20)19(18)23)3-8-17(22)14-4-6-15(7-5-14)25-10-9-21/h3-8,11-12,23H,2,10H2,1H3/b8-3+
InChIKeyLQZJDRLKETYBBC-FPYGCLRLSA-N
MW357.79 g/mol
LogP4.24
Rot. Bonds7

About 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile

2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile (PubChem CID 9447495) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
PubChem CID9447495
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESCCOc1cc(/C=C/C(=O)c2ccc(OCC#N)cc2)cc(Cl)c1O
InChIInChI=1S/C19H16ClNO4/c1-2-24-18-12-13(11-16(20)19(18)23)3-8-17(22)14-4-6-15(7-5-14)25-10-9-21/h3-8,11-12,23H,2,10H2,1H3/b8-3+
InChIKeyLQZJDRLKETYBBC-FPYGCLRLSA-N
XLogP4.24
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
CID 6214897
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111
2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827269
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 8832803
2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile
CID 78794031
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile (CID 9447495) is 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile is CCOc1cc(/C=C/C(=O)c2ccc(OCC#N)cc2)cc(Cl)c1O.
What is the InChIKey of 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile?
The InChIKey is LQZJDRLKETYBBC-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-2-24-18-12-13(11-16(20)19(18)23)3-8-17(22)14-4-6-15(7-5-14)25-10-9-21/h3-8,11-12,23H,2,10H2,1H3/b8-3+.
What are the key properties of 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile has a molecular weight of 357.79 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile is sourced from PubChem (CID 9447495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).