[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C24H18N2O4 — CID 26288748

IUPAC[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCCn3c(=O)oc4ccccc43)cc2)cc1
InChIInChI=1S/C24H18N2O4/c25-16-17-7-9-18(10-8-17)19-11-13-20(14-12-19)29-23(27)6-3-15-26-21-4-1-2-5-22(21)30-24(26)28/h1-2,4-5,7-14H,3,6,15H2
InChIKeyWDNFIKUMXVWMMI-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.52
Rot. Bonds6

About [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 26288748) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID26288748
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCCn3c(=O)oc4ccccc43)cc2)cc1
InChIInChI=1S/C24H18N2O4/c25-16-17-7-9-18(10-8-17)19-11-13-20(14-12-19)29-23(27)6-3-15-26-21-4-1-2-5-22(21)30-24(26)28/h1-2,4-5,7-14H,3,6,15H2
InChIKeyWDNFIKUMXVWMMI-UHFFFAOYSA-N
XLogP4.52
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 16590895
(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27845460
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 52571612
phenyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 3605071
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate
CID 166204348
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
CID 9221034
(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18207225
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 16561146
(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823370

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 26288748) is [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is N#Cc1ccc(-c2ccc(OC(=O)CCCn3c(=O)oc4ccccc43)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is WDNFIKUMXVWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c25-16-17-7-9-18(10-8-17)19-11-13-20(14-12-19)29-23(27)6-3-15-26-21-4-1-2-5-22(21)30-24(26)28/h1-2,4-5,7-14H,3,6,15H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 398.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 26288748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).