(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

C22H16ClN3O3 — CID 108849656

IUPAC(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cc(Cl)ccc1O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H16ClN3O3/c23-16-6-11-21(27)20(12-16)25-14-15(13-24)22(28)26-17-7-9-19(10-8-17)29-18-4-2-1-3-5-18/h1-12,14,25,27H,(H,26,28)/b15-14-
InChIKeySUQNPQAVBKYFPI-PFONDFGASA-N
MW405.84 g/mol
LogP5.30
Rot. Bonds6

About (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849656) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID108849656
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cc(Cl)ccc1O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H16ClN3O3/c23-16-6-11-21(27)20(12-16)25-14-15(13-24)22(28)26-17-7-9-19(10-8-17)29-18-4-2-1-3-5-18/h1-12,14,25,27H,(H,26,28)/b15-14-
InChIKeySUQNPQAVBKYFPI-PFONDFGASA-N
XLogP5.30
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
(Z)-2-cyano-3-(2-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849665
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenoxyanilino)prop-2-enamide
CID 108827325
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858598
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-hydroxyanilino)prop-2-enamide
CID 108860407
(Z)-2-cyano-3-(3-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849791
(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108849610
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816563
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849772
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849808

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849656) is (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is N#C/C(=C/Nc1cc(Cl)ccc1O)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is SUQNPQAVBKYFPI-PFONDFGASA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-16-6-11-21(27)20(12-16)25-14-15(13-24)22(28)26-17-7-9-19(10-8-17)29-18-4-2-1-3-5-18/h1-12,14,25,27H,(H,26,28)/b15-14-.
What are the key properties of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 405.84 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).