[4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate

C28H28Cl2O7 — CID 56692960

IUPAC[4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=C2/CCC/C(=C\c3cc(Cl)c(OC(C)=O)c(OCC)c3)C2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C28H28Cl2O7/c1-5-34-24-14-18(12-22(29)27(24)36-16(3)31)10-20-8-7-9-21(26(20)33)11-19-13-23(30)28(37-17(4)32)25(15-19)35-6-2/h10-15H,5-9H2,1-4H3/b20-10-,21-11+
InChIKeyYABNCXKMLZUVIP-NGHQTVFFSA-N
MW547.43 g/mol
LogP6.86
Rot. Bonds8

About [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate

[4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate (PubChem CID 56692960) has the molecular formula C28H28Cl2O7 and a molecular weight of 547.43 g/mol. Its IUPAC name is [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
PubChem CID56692960
Molecular FormulaC28H28Cl2O7
Molecular Weight547.43 g/mol
Exact Mass546.12
IUPAC Name[4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=C2/CCC/C(=C\c3cc(Cl)c(OC(C)=O)c(OCC)c3)C2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C28H28Cl2O7/c1-5-34-24-14-18(12-22(29)27(24)36-16(3)31)10-20-8-7-9-21(26(20)33)11-19-13-23(30)28(37-17(4)32)25(15-19)35-6-2/h10-15H,5-9H2,1-4H3/b20-10-,21-11+
InChIKeyYABNCXKMLZUVIP-NGHQTVFFSA-N
XLogP6.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 98220158
[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2934755
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
[2-chloro-4-[[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 3103909
[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 1049065
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
CID 4285113
[2-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1100181
2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 5183366
5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 55109229
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537438

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate (CID 56692960) is [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate is CCOc1cc(/C=C2/CCC/C(=C\c3cc(Cl)c(OC(C)=O)c(OCC)c3)C2=O)cc(Cl)c1OC(C)=O.
What is the InChIKey of [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate?
The InChIKey is YABNCXKMLZUVIP-NGHQTVFFSA-N. The full InChI is InChI=1S/C28H28Cl2O7/c1-5-34-24-14-18(12-22(29)27(24)36-16(3)31)10-20-8-7-9-21(26(20)33)11-19-13-23(30)28(37-17(4)32)25(15-19)35-6-2/h10-15H,5-9H2,1-4H3/b20-10-,21-11+.
What are the key properties of [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate?
[4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate has a molecular weight of 547.43 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate is sourced from PubChem (CID 56692960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).