5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one

C25H36BrNO6 — CID 167499469

IUPAC5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one
SMILESCCO/N=C(\CC)C1=C(OCC)CC(c2ccc(OCCOCCOCCBr)cc2)CC1=O
InChIInChI=1S/C25H36BrNO6/c1-4-22(27-33-6-3)25-23(28)17-20(18-24(25)31-5-2)19-7-9-21(10-8-19)32-16-15-30-14-13-29-12-11-26/h7-10,20H,4-6,11-18H2,1-3H3/b27-22+
InChIKeyXEVYRZIWOFIMPY-HPNDGRJYSA-N
MW526.47 g/mol
LogP5.03
Rot. Bonds16

About 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one

5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 167499469) has the molecular formula C25H36BrNO6 and a molecular weight of 526.47 g/mol. Its IUPAC name is 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one
PubChem CID167499469
Molecular FormulaC25H36BrNO6
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one
SMILESCCO/N=C(\CC)C1=C(OCC)CC(c2ccc(OCCOCCOCCBr)cc2)CC1=O
InChIInChI=1S/C25H36BrNO6/c1-4-22(27-33-6-3)25-23(28)17-20(18-24(25)31-5-2)19-7-9-21(10-8-19)32-16-15-30-14-13-29-12-11-26/h7-10,20H,4-6,11-18H2,1-3H3/b27-22+
InChIKeyXEVYRZIWOFIMPY-HPNDGRJYSA-N
XLogP5.03
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one (CID 167499469) is 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one is CCO/N=C(\CC)C1=C(OCC)CC(c2ccc(OCCOCCOCCBr)cc2)CC1=O.
What is the InChIKey of 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is XEVYRZIWOFIMPY-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H36BrNO6/c1-4-22(27-33-6-3)25-23(28)17-20(18-24(25)31-5-2)19-7-9-21(10-8-19)32-16-15-30-14-13-29-12-11-26/h7-10,20H,4-6,11-18H2,1-3H3/b27-22+.
What are the key properties of 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one?
5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 526.47 g/mol, XLogP of 5.03, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 167499469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).