ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate

C27H45NO4 — CID 172929125

IUPACethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
SMILESCC.CC.CC.CC.CO/N=C(\C(=O)OC)C1=C(C(=O)c2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C19H21NO4.4C2H6/c1-12-10-15(17(20-24-4)19(22)23-3)16(11-13(12)2)18(21)14-8-6-5-7-9-14;4*1-2/h5-9H,10-11H2,1-4H3;4*1-2H3/b20-17-;;;;
InChIKeySCTIHEBIUMEXHZ-DULLEGPOSA-N
MW447.66 g/mol
LogP7.58
Rot. Bonds5

About ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate

ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate (PubChem CID 172929125) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate.

Molecular Properties

Compound Nameethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
PubChem CID172929125
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Nameethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
SMILESCC.CC.CC.CC.CO/N=C(\C(=O)OC)C1=C(C(=O)c2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C19H21NO4.4C2H6/c1-12-10-15(17(20-24-4)19(22)23-3)16(11-13(12)2)18(21)14-8-6-5-7-9-14;4*1-2/h5-9H,10-11H2,1-4H3;4*1-2H3/b20-17-;;;;
InChIKeySCTIHEBIUMEXHZ-DULLEGPOSA-N
XLogP7.58
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971936
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
(2E)-2-methoxyimino-N-methyl-2-phenylacetamide
CID 18413242
(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172964983
(2Z)-2-(4,5-dimethyl-2-phenoxycyclohexa-1,4-dien-1-yl)-2-methoxyimino-N-methylacetamide
CID 20703089
(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 91426417
methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59907440
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172960197
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
methyl (2E)-2-(4-chlorophenyl)-2-methoxyiminoacetate
CID 15416041

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate?
The IUPAC name of ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate (CID 172929125) is ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate.
What is the SMILES notation for ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate?
The canonical SMILES for ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate is CC.CC.CC.CC.CO/N=C(\C(=O)OC)C1=C(C(=O)c2ccccc2)CC(C)=C(C)C1.
What is the InChIKey of ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate?
The InChIKey is SCTIHEBIUMEXHZ-DULLEGPOSA-N. The full InChI is InChI=1S/C19H21NO4.4C2H6/c1-12-10-15(17(20-24-4)19(22)23-3)16(11-13(12)2)18(21)14-8-6-5-7-9-14;4*1-2/h5-9H,10-11H2,1-4H3;4*1-2H3/b20-17-;;;;.
What are the key properties of ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate?
ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate has a molecular weight of 447.66 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate is sourced from PubChem (CID 172929125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).