2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole

C29H29NO2 — CID 19358458

IUPAC2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole
SMILESCOc1cccc(CC2CCCC(c3nc(-c4ccccc4)c(-c4ccccc4)o3)C2)c1
InChIInChI=1S/C29H29NO2/c1-31-26-17-9-11-22(20-26)18-21-10-8-16-25(19-21)29-30-27(23-12-4-2-5-13-23)28(32-29)24-14-6-3-7-15-24/h2-7,9,11-15,17,20-21,25H,8,10,16,18-19H2,1H3
InChIKeyZYSHCYWMVBFNBO-UHFFFAOYSA-N
MW423.56 g/mol
LogP7.53
Rot. Bonds6

About 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole

2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 19358458) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole
PubChem CID19358458
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole
SMILESCOc1cccc(CC2CCCC(c3nc(-c4ccccc4)c(-c4ccccc4)o3)C2)c1
InChIInChI=1S/C29H29NO2/c1-31-26-17-9-11-22(20-26)18-21-10-8-16-25(19-21)29-30-27(23-12-4-2-5-13-23)28(32-29)24-14-6-3-7-15-24/h2-7,9,11-15,17,20-21,25H,8,10,16,18-19H2,1H3
InChIKeyZYSHCYWMVBFNBO-UHFFFAOYSA-N
XLogP7.53
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole (CID 19358458) is 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole is COc1cccc(CC2CCCC(c3nc(-c4ccccc4)c(-c4ccccc4)o3)C2)c1.
What is the InChIKey of 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is ZYSHCYWMVBFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2/c1-31-26-17-9-11-22(20-26)18-21-10-8-16-25(19-21)29-30-27(23-12-4-2-5-13-23)28(32-29)24-14-6-3-7-15-24/h2-7,9,11-15,17,20-21,25H,8,10,16,18-19H2,1H3.
What are the key properties of 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole?
2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 423.56 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxyphenyl)methyl]cyclohexyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 19358458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).