cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane

C29H40AcClCsNO5- — CID 153338137

IUPACcesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane
SMILESCC.CCOc1ccc(C(c2cc(C3CC(OC(C)=O)C[CH-]O3)ccc2Cl)N2CCOCC2)cc1.[Ac].[CH3-].[Cs+]
InChIInChI=1S/C26H31ClNO5.C2H6.CH3.Ac.Cs/c1-3-31-21-7-4-19(5-8-21)26(28-11-14-30-15-12-28)23-16-20(6-9-24(23)27)25-17-22(10-13-32-25)33-18(2)29;1-2;;;/h4-9,13,16,22,25-26H,3,10-12,14-15,17H2,1-2H3;1-2H3;1H3;;/q-1;;-1;;+1
InChIKeyTZGBESHWHNVLED-UHFFFAOYSA-N
MW878.00 g/mol
LogP3.59
Rot. Bonds7

About cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane

cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane (PubChem CID 153338137) has the molecular formula C29H40AcClCsNO5- and a molecular weight of 878.00 g/mol. Its IUPAC name is cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane.

Molecular Properties

Compound Namecesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane
PubChem CID153338137
Molecular FormulaC29H40AcClCsNO5-
Molecular Weight878.00 g/mol
Exact Mass877.19
IUPAC Namecesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane
SMILESCC.CCOc1ccc(C(c2cc(C3CC(OC(C)=O)C[CH-]O3)ccc2Cl)N2CCOCC2)cc1.[Ac].[CH3-].[Cs+]
InChIInChI=1S/C26H31ClNO5.C2H6.CH3.Ac.Cs/c1-3-31-21-7-4-19(5-8-21)26(28-11-14-30-15-12-28)23-16-20(6-9-24(23)27)25-17-22(10-13-32-25)33-18(2)29;1-2;;;/h4-9,13,16,22,25-26H,3,10-12,14-15,17H2,1-2H3;1-2H3;1H3;;/q-1;;-1;;+1
InChIKeyTZGBESHWHNVLED-UHFFFAOYSA-N
XLogP3.59
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500878.00
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane with MolForge

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Related Compounds

actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate
CID 153338120
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134256543
[2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane
CID 153338141
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
CID 159571318
[2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 153338131
N-[(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methyl]-N-ethylcyclohexanamine;4-[(2-chloro-5-iodophenyl)-morpholin-4-ylmethyl]phenol;ethane
CID 142285539
[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate
CID 110453317
2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol
CID 142285564
2-(4-ethoxyphenyl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 55152004
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
2-[(4-ethoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115593323

Frequently Asked Questions

What is the IUPAC name of cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane?
The IUPAC name of cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane (CID 153338137) is cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane.
What is the SMILES notation for cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane?
The canonical SMILES for cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane is CC.CCOc1ccc(C(c2cc(C3CC(OC(C)=O)C[CH-]O3)ccc2Cl)N2CCOCC2)cc1.[Ac].[CH3-].[Cs+].
What is the InChIKey of cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane?
The InChIKey is TZGBESHWHNVLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClNO5.C2H6.CH3.Ac.Cs/c1-3-31-21-7-4-19(5-8-21)26(28-11-14-30-15-12-28)23-16-20(6-9-24(23)27)25-17-22(10-13-32-25)33-18(2)29;1-2;;;/h4-9,13,16,22,25-26H,3,10-12,14-15,17H2,1-2H3;1-2H3;1H3;;/q-1;;-1;;+1.
What are the key properties of cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane?
cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane has a molecular weight of 878.00 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane is sourced from PubChem (CID 153338137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).