5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

C18H22F2N2O3 — CID 146459422

IUPAC5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)c(F)c1F
InChIInChI=1S/C18H22F2N2O3/c1-22(2)7-6-21-10-13-14(23)8-11(9-15(13)24)12-4-5-16(25-3)18(20)17(12)19/h4-5,10-11,23H,6-9H2,1-3H3/b21-10+
InChIKeyNXKNAVYWJMTAPG-UFFVCSGVSA-N
MW352.38 g/mol
LogP2.86
Rot. Bonds6

About 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 146459422) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID146459422
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)c(F)c1F
InChIInChI=1S/C18H22F2N2O3/c1-22(2)7-6-21-10-13-14(23)8-11(9-15(13)24)12-4-5-16(25-3)18(20)17(12)19/h4-5,10-11,23H,6-9H2,1-3H3/b21-10+
InChIKeyNXKNAVYWJMTAPG-UFFVCSGVSA-N
XLogP2.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (CID 146459422) is 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is NXKNAVYWJMTAPG-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c1-22(2)7-6-21-10-13-14(23)8-11(9-15(13)24)12-4-5-16(25-3)18(20)17(12)19/h4-5,10-11,23H,6-9H2,1-3H3/b21-10+.
What are the key properties of 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 352.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 146459422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).