[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride

C23H25Cl2NO3 — CID 5470076

IUPAC[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride
SMILESCN(C)CC1CCC/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O.Cl
InChIInChI=1S/C23H24ClNO3.ClH/c1-25(2)15-19-5-3-4-18(22(19)26)14-16-6-12-21(13-7-16)28-23(27)17-8-10-20(24)11-9-17;/h6-14,19H,3-5,15H2,1-2H3;1H/b18-14+;
InChIKeyHJCIZFCRZJNNMW-LSJACRKWSA-N
MW434.36 g/mol
LogP5.30
Rot. Bonds5

About [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride

[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride (PubChem CID 5470076) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride
PubChem CID5470076
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride
SMILESCN(C)CC1CCC/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O.Cl
InChIInChI=1S/C23H24ClNO3.ClH/c1-25(2)15-19-5-3-4-18(22(19)26)14-16-6-12-21(13-7-16)28-23(27)17-8-10-20(24)11-9-17;/h6-14,19H,3-5,15H2,1-2H3;1H/b18-14+;
InChIKeyHJCIZFCRZJNNMW-LSJACRKWSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.30
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

[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6914209
[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10622515
(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
CID 5468410
(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516821
[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate
CID 177483951
[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10505382
(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 67064907
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 168599695
2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
CID 67064582
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride?
The IUPAC name of [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride (CID 5470076) is [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride.
What is the SMILES notation for [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride?
The canonical SMILES for [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride is CN(C)CC1CCC/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O.Cl.
What is the InChIKey of [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride?
The InChIKey is HJCIZFCRZJNNMW-LSJACRKWSA-N. The full InChI is InChI=1S/C23H24ClNO3.ClH/c1-25(2)15-19-5-3-4-18(22(19)26)14-16-6-12-21(13-7-16)28-23(27)17-8-10-20(24)11-9-17;/h6-14,19H,3-5,15H2,1-2H3;1H/b18-14+;.
What are the key properties of [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride?
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride has a molecular weight of 434.36 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 5470076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).