3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol

C36H26Cl2N2O5 — CID 158315731

IUPAC3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)noc1/C=C/c1ccccc1.OCc1c(-c2ccc(Cl)cc2)noc1/C=C/c1ccccc1
InChIInChI=1S/C18H12ClNO3.C18H14ClNO2/c19-14-9-7-13(8-10-14)17-16(18(21)22)15(23-20-17)11-6-12-4-2-1-3-5-12;19-15-9-7-14(8-10-15)18-16(12-21)17(22-20-18)11-6-13-4-2-1-3-5-13/h1-11H,(H,21,22);1-11,21H,12H2/b2*11-6+
InChIKeyGOFUFIOBWICJRX-CABQPLJLSA-N
MW637.52 g/mol
LogP9.52
Rot. Bonds8

About 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol

3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol (PubChem CID 158315731) has the molecular formula C36H26Cl2N2O5 and a molecular weight of 637.52 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol
PubChem CID158315731
Molecular FormulaC36H26Cl2N2O5
Molecular Weight637.52 g/mol
Exact Mass636.12
IUPAC Name3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)noc1/C=C/c1ccccc1.OCc1c(-c2ccc(Cl)cc2)noc1/C=C/c1ccccc1
InChIInChI=1S/C18H12ClNO3.C18H14ClNO2/c19-14-9-7-13(8-10-14)17-16(18(21)22)15(23-20-17)11-6-12-4-2-1-3-5-12;19-15-9-7-14(8-10-15)18-16(12-21)17(22-20-18)11-6-13-4-2-1-3-5-13/h1-11H,(H,21,22);1-11,21H,12H2/b2*11-6+
InChIKeyGOFUFIOBWICJRX-CABQPLJLSA-N
XLogP9.52
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.52
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol with MolForge

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Related Compounds

[3-(4-chlorophenyl)-5-(2-phenylethenyl)-1,2-oxazol-4-yl]methanol
CID 66643815
3-(3,4-difluorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid
CID 66718191
[5-(4-chlorophenyl)-3-phenyl-1,2-oxazol-4-yl]methanol
CID 131868430
[5-(2-bromophenyl)-3-(4-chlorophenyl)-1,2-oxazol-4-yl]methanol
CID 131868413
[3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]methanol
CID 131867191
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
4-[(E)-2-[2-(4-chlorophenyl)phenyl]ethenyl]benzoic acid
CID 22400848
3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid
CID 4068247
[5-(4-chlorophenyl)-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methanol
CID 131866878
N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310
N'-[2-(4-chlorophenyl)acetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 29227737

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol?
The IUPAC name of 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol (CID 158315731) is 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol is O=C(O)c1c(-c2ccc(Cl)cc2)noc1/C=C/c1ccccc1.OCc1c(-c2ccc(Cl)cc2)noc1/C=C/c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol?
The InChIKey is GOFUFIOBWICJRX-CABQPLJLSA-N. The full InChI is InChI=1S/C18H12ClNO3.C18H14ClNO2/c19-14-9-7-13(8-10-14)17-16(18(21)22)15(23-20-17)11-6-12-4-2-1-3-5-12;19-15-9-7-14(8-10-15)18-16(12-21)17(22-20-18)11-6-13-4-2-1-3-5-13/h1-11H,(H,21,22);1-11,21H,12H2/b2*11-6+.
What are the key properties of 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol?
3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol has a molecular weight of 637.52 g/mol, XLogP of 9.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carboxylic acid;[3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]methanol is sourced from PubChem (CID 158315731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).