4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C28H35ClN2O5 — CID 133070395

IUPAC4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCN1CCOc2ccccc2CCCCC2(CN(C(=O)COc3cc(C)ccc3Cl)CCO2)C1=O
InChIInChI=1S/C28H35ClN2O5/c1-3-30-14-16-34-24-10-5-4-8-22(24)9-6-7-13-28(27(30)33)20-31(15-17-36-28)26(32)19-35-25-18-21(2)11-12-23(25)29/h4-5,8,10-12,18H,3,6-7,9,13-17,19-20H2,1-2H3
InChIKeyQZVBCMRDKGTUGR-UHFFFAOYSA-N
MW515.05 g/mol
LogP4.28
Rot. Bonds4

About 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070395) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

Compound Name4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
PubChem CID133070395
Molecular FormulaC28H35ClN2O5
Molecular Weight515.05 g/mol
Exact Mass514.22
IUPAC Name4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
SMILESCCN1CCOc2ccccc2CCCCC2(CN(C(=O)COc3cc(C)ccc3Cl)CCO2)C1=O
InChIInChI=1S/C28H35ClN2O5/c1-3-30-14-16-34-24-10-5-4-8-22(24)9-6-7-13-28(27(30)33)20-31(15-17-36-28)26(32)19-35-25-18-21(2)11-12-23(25)29/h4-5,8,10-12,18H,3,6-7,9,13-17,19-20H2,1-2H3
InChIKeyQZVBCMRDKGTUGR-UHFFFAOYSA-N
XLogP4.28
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one with MolForge

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Related Compounds

5-ethyl-4'-[2-(2-fluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070191
4'-[2-(2,6-dimethylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070443
4'-(2-chlorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070248
4'-(2-cyclopropylacetyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 110064224
5-butyl-4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072144
5-ethyl-4'-(3-pyrrolidin-1-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133065843
4'-(3-chloro-4-fluorobenzoyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070246
4'-[2-(3-chloro-4-fluorophenoxy)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070852
5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133065920
5-ethyl-4'-(quinoline-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070247
4'-(4-chloro-1-propylpyrazole-3-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133072109
5-butyl-4'-(2-chlorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
CID 133070212

Frequently Asked Questions

What is the IUPAC name of 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The IUPAC name of 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070395) is 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.
What is the SMILES notation for 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The canonical SMILES for 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCN1CCOc2ccccc2CCCCC2(CN(C(=O)COc3cc(C)ccc3Cl)CCO2)C1=O.
What is the InChIKey of 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
The InChIKey is QZVBCMRDKGTUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O5/c1-3-30-14-16-34-24-10-5-4-8-22(24)9-6-7-13-28(27(30)33)20-31(15-17-36-28)26(32)19-35-25-18-21(2)11-12-23(25)29/h4-5,8,10-12,18H,3,6-7,9,13-17,19-20H2,1-2H3.
What are the key properties of 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?
4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 515.05 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[2-(2-chloro-5-methylphenoxy)acetyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).