N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide

C19H11Cl2N3O2 — CID 5477968

IUPACN-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide
SMILESN#CC(C#N)=C(O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C19H11Cl2N3O2/c20-15-7-6-13(16(21)9-15)8-17(18(25)14(10-22)11-23)24-19(26)12-4-2-1-3-5-12/h1-9,25H,(H,24,26)/b17-8-
InChIKeyKETVZXVGPMSBDX-IUXPMGMMSA-N
MW384.22 g/mol
LogP4.62
Rot. Bonds4

About N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide

N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide (PubChem CID 5477968) has the molecular formula C19H11Cl2N3O2 and a molecular weight of 384.22 g/mol. Its IUPAC name is N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide
PubChem CID5477968
Molecular FormulaC19H11Cl2N3O2
Molecular Weight384.22 g/mol
Exact Mass383.02
IUPAC NameN-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide
SMILESN#CC(C#N)=C(O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C19H11Cl2N3O2/c20-15-7-6-13(16(21)9-15)8-17(18(25)14(10-22)11-23)24-19(26)12-4-2-1-3-5-12/h1-9,25H,(H,24,26)/b17-8-
InChIKeyKETVZXVGPMSBDX-IUXPMGMMSA-N
XLogP4.62
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787082
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
N-[(E)-1-(2,4-dichlorophenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 19058549
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6021770
ethyl 2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783882
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384973
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306836
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385040
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306763

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide?
The IUPAC name of N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide (CID 5477968) is N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide.
What is the SMILES notation for N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide?
The canonical SMILES for N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide is N#CC(C#N)=C(O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide?
The InChIKey is KETVZXVGPMSBDX-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H11Cl2N3O2/c20-15-7-6-13(16(21)9-15)8-17(18(25)14(10-22)11-23)24-19(26)12-4-2-1-3-5-12/h1-9,25H,(H,24,26)/b17-8-.
What are the key properties of N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide?
N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide has a molecular weight of 384.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide is sourced from PubChem (CID 5477968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).