1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol

C38H42Cl2F2N4O2 — CID 118938901

IUPAC1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol
SMILESOC(C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1)C(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C38H42Cl2F2N4O2/c39-27-5-1-3-25-31-19-43-21-45(31)29(33(25)27)11-17-37(41)13-7-23(8-14-37)35(47)36(48)24-9-15-38(42,16-10-24)18-12-30-34-26(4-2-6-28(34)40)32-20-44-22-46(30)32/h1-6,19-24,29-30,35-36,47-48H,7-18H2
InChIKeyUYJRLDKEJVMRAC-UHFFFAOYSA-N
MW695.68 g/mol
LogP9.31
Rot. Bonds9

About 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol

1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol (PubChem CID 118938901) has the molecular formula C38H42Cl2F2N4O2 and a molecular weight of 695.68 g/mol. Its IUPAC name is 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol
PubChem CID118938901
Molecular FormulaC38H42Cl2F2N4O2
Molecular Weight695.68 g/mol
Exact Mass694.27
IUPAC Name1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol
SMILESOC(C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1)C(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C38H42Cl2F2N4O2/c39-27-5-1-3-25-31-19-43-21-45(31)29(33(25)27)11-17-37(41)13-7-23(8-14-37)35(47)36(48)24-9-15-38(42,16-10-24)18-12-30-34-26(4-2-6-28(34)40)32-20-44-22-46(30)32/h1-6,19-24,29-30,35-36,47-48H,7-18H2
InChIKeyUYJRLDKEJVMRAC-UHFFFAOYSA-N
XLogP9.31
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol?
The IUPAC name of 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol (CID 118938901) is 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol.
What is the SMILES notation for 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol?
The canonical SMILES for 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol is OC(C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1)C(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.
What is the InChIKey of 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol?
The InChIKey is UYJRLDKEJVMRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2F2N4O2/c39-27-5-1-3-25-31-19-43-21-45(31)29(33(25)27)11-17-37(41)13-7-23(8-14-37)35(47)36(48)24-9-15-38(42,16-10-24)18-12-30-34-26(4-2-6-28(34)40)32-20-44-22-46(30)32/h1-6,19-24,29-30,35-36,47-48H,7-18H2.
What are the key properties of 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol?
1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol has a molecular weight of 695.68 g/mol, XLogP of 9.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]ethane-1,2-diol is sourced from PubChem (CID 118938901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).