[4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate

C41H29N3O8 — CID 58817024

IUPAC[4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2ccc(-c3nnc(-c4ccc(-c5ccc(OC(=O)C=O)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C41H29N3O8/c1-3-37(46)49-26-27-5-15-32(16-6-27)44(34-19-23-36(24-20-34)50-38(47)4-2)33-17-11-31(12-18-33)41-43-42-40(52-41)30-9-7-28(8-10-30)29-13-21-35(22-14-29)51-39(48)25-45/h3-25H,1-2,26H2
InChIKeyDMPAXOZVKZMKBC-UHFFFAOYSA-N
MW691.70 g/mol
LogP7.97
Rot. Bonds13

About [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate

[4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate (PubChem CID 58817024) has the molecular formula C41H29N3O8 and a molecular weight of 691.70 g/mol. Its IUPAC name is [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate
PubChem CID58817024
Molecular FormulaC41H29N3O8
Molecular Weight691.70 g/mol
Exact Mass691.20
IUPAC Name[4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2ccc(-c3nnc(-c4ccc(-c5ccc(OC(=O)C=O)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C41H29N3O8/c1-3-37(46)49-26-27-5-15-32(16-6-27)44(34-19-23-36(24-20-34)50-38(47)4-2)33-17-11-31(12-18-33)41-43-42-40(52-41)30-9-7-28(8-10-30)29-13-21-35(22-14-29)51-39(48)25-45/h3-25H,1-2,26H2
InChIKeyDMPAXOZVKZMKBC-UHFFFAOYSA-N
XLogP7.97
TPSA138.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate (CID 58817024) is [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2ccc(-c3nnc(-c4ccc(-c5ccc(OC(=O)C=O)cc5)cc4)o3)cc2)cc1.
What is the InChIKey of [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate?
The InChIKey is DMPAXOZVKZMKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O8/c1-3-37(46)49-26-27-5-15-32(16-6-27)44(34-19-23-36(24-20-34)50-38(47)4-2)33-17-11-31(12-18-33)41-43-42-40(52-41)30-9-7-28(8-10-30)29-13-21-35(22-14-29)51-39(48)25-45/h3-25H,1-2,26H2.
What are the key properties of [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate?
[4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate has a molecular weight of 691.70 g/mol, XLogP of 7.97, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-[4-(4-oxaldehydoyloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 58817024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).