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

C18H14ClNO3 — CID 6214897

IUPAC4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
SMILESCCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(Cl)c1O
InChIInChI=1S/C18H14ClNO3/c1-2-23-17-10-13(9-15(19)18(17)22)5-8-16(21)14-6-3-12(11-20)4-7-14/h3-10,22H,2H2,1H3/b8-5+
InChIKeySGGCIQXFCVFKIW-VMPITWQZSA-N
MW327.77 g/mol
LogP4.21
Rot. Bonds5

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

4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile (PubChem CID 6214897) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
PubChem CID6214897
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
SMILESCCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(Cl)c1O
InChIInChI=1S/C18H14ClNO3/c1-2-23-17-10-13(9-15(19)18(17)22)5-8-16(21)14-6-3-12(11-20)4-7-14/h3-10,22H,2H2,1H3/b8-5+
InChIKeySGGCIQXFCVFKIW-VMPITWQZSA-N
XLogP4.21
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.21
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

2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 9447495
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216
2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827269
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 8832803
2-[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17410688
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile (CID 6214897) is 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile is CCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(Cl)c1O.
What is the InChIKey of 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is SGGCIQXFCVFKIW-VMPITWQZSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-2-23-17-10-13(9-15(19)18(17)22)5-8-16(21)14-6-3-12(11-20)4-7-14/h3-10,22H,2H2,1H3/b8-5+.
What are the key properties of 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile?
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 327.77 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 6214897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).