(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid

C16H19ClN2O3 — CID 42297527

IUPAC(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCN(CC)CCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C16H19ClN2O3/c1-3-19(4-2)7-8-22-15-6-5-14(17)10-12(15)9-13(11-18)16(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)/b13-9-
InChIKeySHKSZXCWTJGFJF-LCYFTJDESA-N
MW322.79 g/mol
LogP3.05
Rot. Bonds8

About (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 42297527) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID42297527
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCN(CC)CCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C16H19ClN2O3/c1-3-19(4-2)7-8-22-15-6-5-14(17)10-12(15)9-13(11-18)16(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)/b13-9-
InChIKeySHKSZXCWTJGFJF-LCYFTJDESA-N
XLogP3.05
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990955
3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985693
3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20994130
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one
CID 6857996
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3825050
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
(1R)-1-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]ethanol
CID 63364400
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 4009281

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 42297527) is (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is CCN(CC)CCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is SHKSZXCWTJGFJF-LCYFTJDESA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-3-19(4-2)7-8-22-15-6-5-14(17)10-12(15)9-13(11-18)16(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)/b13-9-.
What are the key properties of (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 322.79 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 42297527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).