2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C18H23NO4 — CID 135441969

IUPAC2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)c1OC
InChIInChI=1S/C18H23NO4/c1-18(2)8-14(20)13(15(21)9-18)11-19-10-12-6-5-7-16(22-3)17(12)23-4/h5-7,11,20H,8-10H2,1-4H3/b19-11+
InChIKeyVIRVTZMNOOWKAO-YBFXNURJSA-N
MW317.39 g/mol
LogP3.48
Rot. Bonds5

About 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135441969) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135441969
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)c1OC
InChIInChI=1S/C18H23NO4/c1-18(2)8-14(20)13(15(21)9-18)11-19-10-12-6-5-7-16(22-3)17(12)23-4/h5-7,11,20H,8-10H2,1-4H3/b19-11+
InChIKeyVIRVTZMNOOWKAO-YBFXNURJSA-N
XLogP3.48
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Cambridge id 5542969
CID 135455184
2-{[(1,3-Benzodioxol-5-ylmethyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CID 135423548
2-({[2-(4-Methoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135446659
2-{[(4-Methoxybenzyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CID 135449196
o-CRESOL, alpha,alpha'-(TRIMETHYLENENITRILO)BIS(6-METHOXY-
CID 21991
2-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methylene)-1,3-cyclohexanedione
CID 135438922
2-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methylidene)-5-phenylcyclohexane-1,3-dione
CID 135411452
2-(((3,4-Dimethoxyphenethyl)amino)methylene)-5,5-dimethylcyclohexane-1,3-dione
CID 135421535
5-(3,4-Dimethoxyphenyl)-2-{[(2-phenylethyl)amino]methylene}-1,3-cyclohexanedione
CID 135426161
2-{[(2-Methoxybenzyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CID 135441982
2-(1-((3,4-Dimethoxyphenethyl)amino)butylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135447553
2-({[2-(2-Methoxyphenyl)ethyl]amino}methylene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135491553

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135441969) is 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is COc1cccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VIRVTZMNOOWKAO-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)8-14(20)13(15(21)9-18)11-19-10-12-6-5-7-16(22-3)17(12)23-4/h5-7,11,20H,8-10H2,1-4H3/b19-11+.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 317.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135441969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).