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

C29H25NO3 — CID 21196529

IUPAC3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCC=C(c3nc(-c4ccccc4)c(-c4ccccc4)o3)C2)c1
InChIInChI=1S/C29H25NO3/c31-29(32)25-16-8-10-21(19-25)17-20-9-7-15-24(18-20)28-30-26(22-11-3-1-4-12-22)27(33-28)23-13-5-2-6-14-23/h1-6,8,10-16,19-20H,7,9,17-18H2,(H,31,32)
InChIKeyGHVHANRGZIBIRA-UHFFFAOYSA-N
MW435.52 g/mol
LogP7.13
Rot. Bonds6

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

3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid (PubChem CID 21196529) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid
PubChem CID21196529
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCC=C(c3nc(-c4ccccc4)c(-c4ccccc4)o3)C2)c1
InChIInChI=1S/C29H25NO3/c31-29(32)25-16-8-10-21(19-25)17-20-9-7-15-24(18-20)28-30-26(22-11-3-1-4-12-22)27(33-28)23-13-5-2-6-14-23/h1-6,8,10-16,19-20H,7,9,17-18H2,(H,31,32)
InChIKeyGHVHANRGZIBIRA-UHFFFAOYSA-N
XLogP7.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid (CID 21196529) is 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2CCC=C(c3nc(-c4ccccc4)c(-c4ccccc4)o3)C2)c1.
What is the InChIKey of 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid?
The InChIKey is GHVHANRGZIBIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO3/c31-29(32)25-16-8-10-21(19-25)17-20-9-7-15-24(18-20)28-30-26(22-11-3-1-4-12-22)27(33-28)23-13-5-2-6-14-23/h1-6,8,10-16,19-20H,7,9,17-18H2,(H,31,32).
What are the key properties of 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid?
3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid has a molecular weight of 435.52 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-3-en-1-yl]methyl]benzoic acid is sourced from PubChem (CID 21196529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).