2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate

C24H31ClNO4S- — CID 20744058

IUPAC2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate
SMILESCCC/C(=N\OCC(C)Oc1ccc(Cl)cc1)C1=C([O-])CC(C2CCCSC2)CC1=O
InChIInChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3/p-1/b26-21+
InChIKeyKRQUFUKTQHISJB-YYADALCUSA-M
MW465.04 g/mol
LogP5.02
Rot. Bonds9

About 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate

2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate (PubChem CID 20744058) has the molecular formula C24H31ClNO4S- and a molecular weight of 465.04 g/mol. Its IUPAC name is 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate.

Molecular Properties

Compound Name2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate
PubChem CID20744058
Molecular FormulaC24H31ClNO4S-
Molecular Weight465.04 g/mol
Exact Mass464.17
IUPAC Name2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate
SMILESCCC/C(=N\OCC(C)Oc1ccc(Cl)cc1)C1=C([O-])CC(C2CCCSC2)CC1=O
InChIInChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3/p-1/b26-21+
InChIKeyKRQUFUKTQHISJB-YYADALCUSA-M
XLogP5.02
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate?
The IUPAC name of 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate (CID 20744058) is 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate.
What is the SMILES notation for 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate?
The canonical SMILES for 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate is CCC/C(=N\OCC(C)Oc1ccc(Cl)cc1)C1=C([O-])CC(C2CCCSC2)CC1=O.
What is the InChIKey of 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate?
The InChIKey is KRQUFUKTQHISJB-YYADALCUSA-M. The full InChI is InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3/p-1/b26-21+.
What are the key properties of 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate?
2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate has a molecular weight of 465.04 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[2-(4-chlorophenoxy)propoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate is sourced from PubChem (CID 20744058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).