dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate

C28H29NO6 — CID 15255379

IUPACdimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate
SMILESCOC(=O)C(=C=NC1CCCCC1)C(C(=O)OC)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H29NO6/c1-34-27(32)22(18-29-21-16-10-5-11-17-21)23(28(33)35-2)24(25(30)19-12-6-3-7-13-19)26(31)20-14-8-4-9-15-20/h3-4,6-9,12-15,21,23-24H,5,10-11,16-17H2,1-2H3
InChIKeyGZWUKBYRROWPIB-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.26
Rot. Bonds9

About dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate

dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate (PubChem CID 15255379) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate
PubChem CID15255379
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namedimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate
SMILESCOC(=O)C(=C=NC1CCCCC1)C(C(=O)OC)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H29NO6/c1-34-27(32)22(18-29-21-16-10-5-11-17-21)23(28(33)35-2)24(25(30)19-12-6-3-7-13-19)26(31)20-14-8-4-9-15-20/h3-4,6-9,12-15,21,23-24H,5,10-11,16-17H2,1-2H3
InChIKeyGZWUKBYRROWPIB-UHFFFAOYSA-N
XLogP4.26
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(cyclohexyliminomethylidene)-3-methoxybutanedioate
CID 135004319
trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate
CID 15893083
N-cyclohexyl-2-phenylbut-1-en-1-imine
CID 134921734
2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
CID 118908365
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate
CID 11230667
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515
methyl (2R)-2-cyclohexyloxy-2-phenylacetate
CID 45114259
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate?
The IUPAC name of dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate (CID 15255379) is dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate?
The canonical SMILES for dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate is COC(=O)C(=C=NC1CCCCC1)C(C(=O)OC)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate?
The InChIKey is GZWUKBYRROWPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-34-27(32)22(18-29-21-16-10-5-11-17-21)23(28(33)35-2)24(25(30)19-12-6-3-7-13-19)26(31)20-14-8-4-9-15-20/h3-4,6-9,12-15,21,23-24H,5,10-11,16-17H2,1-2H3.
What are the key properties of dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate?
dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate has a molecular weight of 475.54 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate is sourced from PubChem (CID 15255379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).