4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole

C38H41N3O3 — CID 68897316

IUPAC4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole
SMILESCC(C)c1cc(-c2ncoc2-c2ccc(CN3CCN(C)CC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H41N3O3/c1-28(2)33-22-34(36(43-26-31-12-8-5-9-13-31)23-35(33)42-25-30-10-6-4-7-11-30)37-38(44-27-39-37)32-16-14-29(15-17-32)24-41-20-18-40(3)19-21-41/h4-17,22-23,27-28H,18-21,24-26H2,1-3H3
InChIKeyDQPXRIILOWSSLK-UHFFFAOYSA-N
MW587.76 g/mol
LogP8.04
Rot. Bonds11

About 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole

4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole (PubChem CID 68897316) has the molecular formula C38H41N3O3 and a molecular weight of 587.76 g/mol. Its IUPAC name is 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole
PubChem CID68897316
Molecular FormulaC38H41N3O3
Molecular Weight587.76 g/mol
Exact Mass587.31
IUPAC Name4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole
SMILESCC(C)c1cc(-c2ncoc2-c2ccc(CN3CCN(C)CC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H41N3O3/c1-28(2)33-22-34(36(43-26-31-12-8-5-9-13-31)23-35(33)42-25-30-10-6-4-7-11-30)37-38(44-27-39-37)32-16-14-29(15-17-32)24-41-20-18-40(3)19-21-41/h4-17,22-23,27-28H,18-21,24-26H2,1-3H3
InChIKeyDQPXRIILOWSSLK-UHFFFAOYSA-N
XLogP8.04
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole?
The IUPAC name of 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole (CID 68897316) is 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole?
The canonical SMILES for 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole is CC(C)c1cc(-c2ncoc2-c2ccc(CN3CCN(C)CC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole?
The InChIKey is DQPXRIILOWSSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O3/c1-28(2)33-22-34(36(43-26-31-12-8-5-9-13-31)23-35(33)42-25-30-10-6-4-7-11-30)37-38(44-27-39-37)32-16-14-29(15-17-32)24-41-20-18-40(3)19-21-41/h4-17,22-23,27-28H,18-21,24-26H2,1-3H3.
What are the key properties of 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole?
4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole has a molecular weight of 587.76 g/mol, XLogP of 8.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 68897316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).