2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione

C52H60N2O6 — CID 21344091

IUPAC2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione
SMILESCC1CCC(C(C)(C)C2CCC(N3C(=O)c4ccc(CCCCOc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)CC2)CC1
InChIInChI=1S/C52H60N2O6/c1-33-10-13-35(14-11-33)51(2,3)36-15-21-39(22-16-36)54-49(57)44-28-12-34(31-45(44)50(54)58)9-7-8-30-59-40-23-17-37(18-24-40)52(4,5)38-19-25-41(26-20-38)60-42-27-29-43-46(32-42)48(56)53(6)47(43)55/h12,17-20,23-29,31-33,35-36,39H,7-11,13-16,21-22,30H2,1-6H3
InChIKeyKSRVONYWVOPTMY-UHFFFAOYSA-N
MW809.06 g/mol
LogP11.44
Rot. Bonds13

About 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione

2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione (PubChem CID 21344091) has the molecular formula C52H60N2O6 and a molecular weight of 809.06 g/mol. Its IUPAC name is 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione
PubChem CID21344091
Molecular FormulaC52H60N2O6
Molecular Weight809.06 g/mol
Exact Mass808.45
IUPAC Name2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione
SMILESCC1CCC(C(C)(C)C2CCC(N3C(=O)c4ccc(CCCCOc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)CC2)CC1
InChIInChI=1S/C52H60N2O6/c1-33-10-13-35(14-11-33)51(2,3)36-15-21-39(22-16-36)54-49(57)44-28-12-34(31-45(44)50(54)58)9-7-8-30-59-40-23-17-37(18-24-40)52(4,5)38-19-25-41(26-20-38)60-42-27-29-43-46(32-42)48(56)53(6)47(43)55/h12,17-20,23-29,31-33,35-36,39H,7-11,13-16,21-22,30H2,1-6H3
InChIKeyKSRVONYWVOPTMY-UHFFFAOYSA-N
XLogP11.44
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione (CID 21344091) is 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione is CC1CCC(C(C)(C)C2CCC(N3C(=O)c4ccc(CCCCOc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)cc5)cc4C3=O)CC2)CC1.
What is the InChIKey of 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione?
The InChIKey is KSRVONYWVOPTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2O6/c1-33-10-13-35(14-11-33)51(2,3)36-15-21-39(22-16-36)54-49(57)44-28-12-34(31-45(44)50(54)58)9-7-8-30-59-40-23-17-37(18-24-40)52(4,5)38-19-25-41(26-20-38)60-42-27-29-43-46(32-42)48(56)53(6)47(43)55/h12,17-20,23-29,31-33,35-36,39H,7-11,13-16,21-22,30H2,1-6H3.
What are the key properties of 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione?
2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione has a molecular weight of 809.06 g/mol, XLogP of 11.44, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexyl]-5-[4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 21344091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).