(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide

C19H16Cl2N2O3 — CID 126050288

IUPAC(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3/c1-2-7-26-18-16(20)9-12(10-17(18)21)8-13(11-22)19(25)23-14-3-5-15(24)6-4-14/h3-6,8-10,24H,2,7H2,1H3,(H,23,25)/b13-8+
InChIKeyAZAASTBKHCDREH-MDWZMJQESA-N
MW391.25 g/mol
LogP5.03
Rot. Bonds6

About (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126050288) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID126050288
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3/c1-2-7-26-18-16(20)9-12(10-17(18)21)8-13(11-22)19(25)23-14-3-5-15(24)6-4-14/h3-6,8-10,24H,2,7H2,1H3,(H,23,25)/b13-8+
InChIKeyAZAASTBKHCDREH-MDWZMJQESA-N
XLogP5.03
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.03
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'}

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 18268649
ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126382405
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126045142
(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 124542415
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052585
(E)-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126048382
3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4223161
3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 2888942
(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126051069
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide (CID 126050288) is (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide is CCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1Cl.
What is the InChIKey of (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is AZAASTBKHCDREH-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-2-7-26-18-16(20)9-12(10-17(18)21)8-13(11-22)19(25)23-14-3-5-15(24)6-4-14/h3-6,8-10,24H,2,7H2,1H3,(H,23,25)/b13-8+.
What are the key properties of (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 391.25 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126050288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).