[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate

C21H20O4 — CID 177483951

IUPAC[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C3/CCCCC3=O)cc2)cc1
InChIInChI=1S/C21H20O4/c1-24-18-12-8-16(9-13-18)21(23)25-19-10-6-15(7-11-19)14-17-4-2-3-5-20(17)22/h6-14H,2-5H2,1H3/b17-14-
InChIKeyTYGIXEIAJFJNGJ-VKAVYKQESA-N
MW336.39 g/mol
LogP4.44
Rot. Bonds4

About [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate

[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 177483951) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID177483951
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C3/CCCCC3=O)cc2)cc1
InChIInChI=1S/C21H20O4/c1-24-18-12-8-16(9-13-18)21(23)25-19-10-6-15(7-11-19)14-17-4-2-3-5-20(17)22/h6-14H,2-5H2,1H3/b17-14-
InChIKeyTYGIXEIAJFJNGJ-VKAVYKQESA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10622515
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CID 68643092
(2Z)-2-[(4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642964
[4-[(Z)-hydroxyiminomethyl]phenyl] 4-methoxybenzoate
CID 5415416
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 126317038
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride
CID 5470076
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
(2E)-2-[(4-ethylphenyl)methylidene]cyclopentan-1-one
CID 122707370
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate (CID 177483951) is [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C3/CCCCC3=O)cc2)cc1.
What is the InChIKey of [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is TYGIXEIAJFJNGJ-VKAVYKQESA-N. The full InChI is InChI=1S/C21H20O4/c1-24-18-12-8-16(9-13-18)21(23)25-19-10-6-15(7-11-19)14-17-4-2-3-5-20(17)22/h6-14H,2-5H2,1H3/b17-14-.
What are the key properties of [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate?
[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 336.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 177483951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).