4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde

C61H57NO7S — CID 90958223

IUPAC4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.Cc1ccc(-c2ncc(-c3ccc(C=O)cc3)o2)cc1
InChIInChI=1S/C22H22O3.C22H22O2S.C17H13NO2/c2*1-2-3-4-15-24-20-11-9-19(10-12-20)22-14-13-21(25-22)18-7-5-17(16-23)6-8-18;1-12-2-6-15(7-3-12)17-18-10-16(20-17)14-8-4-13(11-19)5-9-14/h2*5-14,16H,2-4,15H2,1H3;2-11H,1H3
InChIKeyXBSXHOPWYGHXAG-UHFFFAOYSA-N
MW948.19 g/mol
LogP16.59
Rot. Bonds19

About 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde

4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde (PubChem CID 90958223) has the molecular formula C61H57NO7S and a molecular weight of 948.19 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
PubChem CID90958223
Molecular FormulaC61H57NO7S
Molecular Weight948.19 g/mol
Exact Mass947.39
IUPAC Name4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.Cc1ccc(-c2ncc(-c3ccc(C=O)cc3)o2)cc1
InChIInChI=1S/C22H22O3.C22H22O2S.C17H13NO2/c2*1-2-3-4-15-24-20-11-9-19(10-12-20)22-14-13-21(25-22)18-7-5-17(16-23)6-8-18;1-12-2-6-15(7-3-12)17-18-10-16(20-17)14-8-4-13(11-19)5-9-14/h2*5-14,16H,2-4,15H2,1H3;2-11H,1H3
InChIKeyXBSXHOPWYGHXAG-UHFFFAOYSA-N
XLogP16.59
TPSA108.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.19
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1,3-oxazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70683465
5-(4-Butoxyphenyl)-2-[4-[5-(4-butoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazole
CID 333848
2-Phenyl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(2-phenyl-1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole
CID 135032438
2,2'-(2-((Difluoromethyl)sulfonyl)-1,4-phenylene)bis(5-(4-methoxyphenyl)oxazole)
CID 1397741
2-{2-[(Difluoromethyl)sulfonyl]-4-[2-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenyl}-5-(4-methoxyphenyl)-1,3-oxazole
CID 45927125
5-(4-Methoxyphenyl)-2-[4-(2-phenylethenyl)phenyl]-1,3-oxazole
CID 15998578
5-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]phenyl]-1,3-oxazole
CID 22310159
5-(4-Methoxyphenyl)-2-(thiophen-2-yl)-1,3-oxazole
CID 13680107
2-(4-Methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,3-oxazole
CID 14424352
4-[5-(4-Pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde
CID 21021044
2-[4-[5-(4-Butoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3-oxazole
CID 58120632
4-(5-{3-[5-(4-Methoxy-phenyl)-oxazol-2-yl]-phenyl}-[1,3,4]thiadiazol-2-ylmethyl)-benzoic acid methyl ester
CID 58804882

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde?
The IUPAC name of 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde (CID 90958223) is 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde?
The canonical SMILES for 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde is CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.Cc1ccc(-c2ncc(-c3ccc(C=O)cc3)o2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde?
The InChIKey is XBSXHOPWYGHXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3.C22H22O2S.C17H13NO2/c2*1-2-3-4-15-24-20-11-9-19(10-12-20)22-14-13-21(25-22)18-7-5-17(16-23)6-8-18;1-12-2-6-15(7-3-12)17-18-10-16(20-17)14-8-4-13(11-19)5-9-14/h2*5-14,16H,2-4,15H2,1H3;2-11H,1H3.
What are the key properties of 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde?
4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde has a molecular weight of 948.19 g/mol, XLogP of 16.59, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde is sourced from PubChem (CID 90958223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).