1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione

C21H17ClN2O2 — CID 174548096

IUPAC1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)C1C=CC=CC1=NNc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H17ClN2O2/c22-16-10-12-17(13-11-16)23-24-19-9-5-4-8-18(19)21(26)14-20(25)15-6-2-1-3-7-15/h1-13,18,23H,14H2
InChIKeySDMBHTRBAFVUBE-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.69
Rot. Bonds6

About 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione

1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione (PubChem CID 174548096) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione
PubChem CID174548096
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)C1C=CC=CC1=NNc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H17ClN2O2/c22-16-10-12-17(13-11-16)23-24-19-9-5-4-8-18(19)21(26)14-20(25)15-6-2-1-3-7-15/h1-13,18,23H,14H2
InChIKeySDMBHTRBAFVUBE-UHFFFAOYSA-N
XLogP4.69
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(chloromethylidene)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154101904
3-(4-chlorophenyl)imino-1,3-diphenylpropan-1-one
CID 71346027
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
4-chloro-N-(1-phenylethylideneamino)aniline
CID 78572712
1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
CID 11839356
N-[2-(4-chloroanilino)ethyl]benzamide
CID 15324175
chlorobenzene;2-chloro-1-phenylethanone
CID 21408930
ethyl 2-[(4-chlorophenyl)hydrazinylidene]-2-phenylacetate
CID 87540078
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
5-(4-chlorophenyl)-3,5-dioxo-N-phenylpentanamide
CID 45103866

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione?
The IUPAC name of 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione (CID 174548096) is 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione is O=C(CC(=O)C1C=CC=CC1=NNc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione?
The InChIKey is SDMBHTRBAFVUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c22-16-10-12-17(13-11-16)23-24-19-9-5-4-8-18(19)21(26)14-20(25)15-6-2-1-3-7-15/h1-13,18,23H,14H2.
What are the key properties of 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione?
1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione has a molecular weight of 364.83 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chlorophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-yl]-3-phenylpropane-1,3-dione is sourced from PubChem (CID 174548096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).