[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C25H25Cl2NO3 — CID 6914209

IUPAC[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN(C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O
InChIInChI=1S/C25H25Cl2NO3/c1-28(2)16-20-5-3-4-19(25(20)30)14-17-6-10-21(11-7-17)31-24(29)13-9-18-8-12-22(26)23(27)15-18/h6-15,20H,3-5,16H2,1-2H3/b13-9+,19-14+
InChIKeyGVDVILCHMUMRCB-QZTGBSOPSA-N
MW458.39 g/mol
LogP5.93
Rot. Bonds6

About [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 6914209) has the molecular formula C25H25Cl2NO3 and a molecular weight of 458.39 g/mol. Its IUPAC name is [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID6914209
Molecular FormulaC25H25Cl2NO3
Molecular Weight458.39 g/mol
Exact Mass457.12
IUPAC Name[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN(C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O
InChIInChI=1S/C25H25Cl2NO3/c1-28(2)16-20-5-3-4-19(25(20)30)14-17-6-10-21(11-7-17)31-24(29)13-9-18-8-12-22(26)23(27)15-18/h6-15,20H,3-5,16H2,1-2H3/b13-9+,19-14+
InChIKeyGVDVILCHMUMRCB-QZTGBSOPSA-N
XLogP5.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.93
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-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10505382
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride
CID 5470076
(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
[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10622515
[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 77389618
2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
CID 67064582
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 67064907
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568
CID 122209642
CID 122209642
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 6914209) is [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is CN(C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O.
What is the InChIKey of [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is GVDVILCHMUMRCB-QZTGBSOPSA-N. The full InChI is InChI=1S/C25H25Cl2NO3/c1-28(2)16-20-5-3-4-19(25(20)30)14-17-6-10-21(11-7-17)31-24(29)13-9-18-8-12-22(26)23(27)15-18/h6-15,20H,3-5,16H2,1-2H3/b13-9+,19-14+.
What are the key properties of [4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 458.39 g/mol, XLogP of 5.93, 6 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] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 6914209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).