5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid

C30H27NO3 — CID 21196533

IUPAC5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1C(=O)O
InChIInChI=1S/C30H27NO3/c1-20-16-17-21(19-26(20)30(32)33)18-24-14-8-9-15-25(24)29-31-27(22-10-4-2-5-11-22)28(34-29)23-12-6-3-7-13-23/h2-7,10-13,15-17,19,24H,8-9,14,18H2,1H3,(H,32,33)
InChIKeyVQXOSGUBWSKVHS-UHFFFAOYSA-N
MW449.55 g/mol
LogP7.44
Rot. Bonds6

About 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid

5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid (PubChem CID 21196533) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid
PubChem CID21196533
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1C(=O)O
InChIInChI=1S/C30H27NO3/c1-20-16-17-21(19-26(20)30(32)33)18-24-14-8-9-15-25(24)29-31-27(22-10-4-2-5-11-22)28(34-29)23-12-6-3-7-13-23/h2-7,10-13,15-17,19,24H,8-9,14,18H2,1H3,(H,32,33)
InChIKeyVQXOSGUBWSKVHS-UHFFFAOYSA-N
XLogP7.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid (CID 21196533) is 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid is Cc1ccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid?
The InChIKey is VQXOSGUBWSKVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-20-16-17-21(19-26(20)30(32)33)18-24-14-8-9-15-25(24)29-31-27(22-10-4-2-5-11-22)28(34-29)23-12-6-3-7-13-23/h2-7,10-13,15-17,19,24H,8-9,14,18H2,1H3,(H,32,33).
What are the key properties of 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid?
5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid has a molecular weight of 449.55 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 21196533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).