2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione

C31H28N2O4S — CID 10649747

IUPAC2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1
InChIInChI=1S/C31H28N2O4S/c34-30-25-13-7-8-14-26(25)31(35)33(30)37-29(22-11-5-2-6-12-22)23-15-17-24(18-16-23)36-19-28-32-27(20-38-28)21-9-3-1-4-10-21/h1,3-4,7-10,13-18,20,22,29H,2,5-6,11-12,19H2
InChIKeyXYYMDILPAXSQTQ-UHFFFAOYSA-N
MW524.64 g/mol
LogP7.24
Rot. Bonds8

About 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione

2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 10649747) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione
PubChem CID10649747
Molecular FormulaC31H28N2O4S
Molecular Weight524.64 g/mol
Exact Mass524.18
IUPAC Name2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1
InChIInChI=1S/C31H28N2O4S/c34-30-25-13-7-8-14-26(25)31(35)33(30)37-29(22-11-5-2-6-12-22)23-15-17-24(18-16-23)36-19-28-32-27(20-38-28)21-9-3-1-4-10-21/h1,3-4,7-10,13-18,20,22,29H,2,5-6,11-12,19H2
InChIKeyXYYMDILPAXSQTQ-UHFFFAOYSA-N
XLogP7.24
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione (CID 10649747) is 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is XYYMDILPAXSQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S/c34-30-25-13-7-8-14-26(25)31(35)33(30)37-29(22-11-5-2-6-12-22)23-15-17-24(18-16-23)36-19-28-32-27(20-38-28)21-9-3-1-4-10-21/h1,3-4,7-10,13-18,20,22,29H,2,5-6,11-12,19H2.
What are the key properties of 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione?
2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 524.64 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 10649747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).