3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C20H19ClN2O3 — CID 4223161

IUPAC3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCC(C)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1Cl
InChIInChI=1S/C20H19ClN2O3/c1-3-13(2)26-19-9-4-14(11-18(19)21)10-15(12-22)20(25)23-16-5-7-17(24)8-6-16/h4-11,13,24H,3H2,1-2H3,(H,23,25)
InChIKeySUIFPOFSJSYHJK-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.77
Rot. Bonds6

About 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 4223161) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID4223161
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCC(C)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1Cl
InChIInChI=1S/C20H19ClN2O3/c1-3-13(2)26-19-9-4-14(11-18(19)21)10-15(12-22)20(25)23-16-5-7-17(24)8-6-16/h4-11,13,24H,3H2,1-2H3,(H,23,25)
InChIKeySUIFPOFSJSYHJK-UHFFFAOYSA-N
XLogP4.77
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126019467
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4313137
(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 40989984
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126050288
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 5181217
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3460956
3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4242081

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 4223161) is 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is CCC(C)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1Cl.
What is the InChIKey of 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is SUIFPOFSJSYHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-3-13(2)26-19-9-4-14(11-18(19)21)10-15(12-22)20(25)23-16-5-7-17(24)8-6-16/h4-11,13,24H,3H2,1-2H3,(H,23,25).
What are the key properties of 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 370.84 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 4223161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).