2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine

C44H58N4O — CID 70426312

IUPAC2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine
SMILESCCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)cn1
InChIInChI=1S/C44H58N4O/c1-5-9-39-27-47-41(29-45-39)33-19-23-37(24-20-33)43(35-15-11-31(7-3)12-16-35)49-44(36-17-13-32(8-4)14-18-36)38-25-21-34(22-26-38)42-30-46-40(10-6-2)28-48-42/h19-32,35-36,43-44H,5-18H2,1-4H3
InChIKeyHLIGYKUPQCLGFO-UHFFFAOYSA-N
MW658.97 g/mol
LogP11.74
Rot. Bonds14

About 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine

2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine (PubChem CID 70426312) has the molecular formula C44H58N4O and a molecular weight of 658.97 g/mol. Its IUPAC name is 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine.

Molecular Properties

Compound Name2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine
PubChem CID70426312
Molecular FormulaC44H58N4O
Molecular Weight658.97 g/mol
Exact Mass658.46
IUPAC Name2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine
SMILESCCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)cn1
InChIInChI=1S/C44H58N4O/c1-5-9-39-27-47-41(29-45-39)33-19-23-37(24-20-33)43(35-15-11-31(7-3)12-16-35)49-44(36-17-13-32(8-4)14-18-36)38-25-21-34(22-26-38)42-30-46-40(10-6-2)28-48-42/h19-32,35-36,43-44H,5-18H2,1-4H3
InChIKeyHLIGYKUPQCLGFO-UHFFFAOYSA-N
XLogP11.74
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine?
The IUPAC name of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine (CID 70426312) is 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine.
What is the SMILES notation for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine?
The canonical SMILES for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine is CCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)cn1.
What is the InChIKey of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine?
The InChIKey is HLIGYKUPQCLGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N4O/c1-5-9-39-27-47-41(29-45-39)33-19-23-37(24-20-33)43(35-15-11-31(7-3)12-16-35)49-44(36-17-13-32(8-4)14-18-36)38-25-21-34(22-26-38)42-30-46-40(10-6-2)28-48-42/h19-32,35-36,43-44H,5-18H2,1-4H3.
What are the key properties of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine?
2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine has a molecular weight of 658.97 g/mol, XLogP of 11.74, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine is sourced from PubChem (CID 70426312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).