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

C48H40N4O7 — CID 22089898

IUPAC[4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(OCC)cc2)c2ccc(-c3nnc(-c4ccc(N(c5ccc(OCC)cc5)c5ccc(OC(=O)C=C)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C48H40N4O7/c1-5-45(53)57-43-29-21-39(22-30-43)51(37-17-25-41(26-18-37)55-7-3)35-13-9-33(10-14-35)47-49-50-48(59-47)34-11-15-36(16-12-34)52(38-19-27-42(28-20-38)56-8-4)40-23-31-44(32-24-40)58-46(54)6-2/h5-6,9-32H,1-2,7-8H2,3-4H3
InChIKeyATKMUUYPVQPPOQ-UHFFFAOYSA-N
MW784.87 g/mol
LogP11.32
Rot. Bonds16

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

[4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate (PubChem CID 22089898) has the molecular formula C48H40N4O7 and a molecular weight of 784.87 g/mol. Its IUPAC name is [4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate
PubChem CID22089898
Molecular FormulaC48H40N4O7
Molecular Weight784.87 g/mol
Exact Mass784.29
IUPAC Name[4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(OCC)cc2)c2ccc(-c3nnc(-c4ccc(N(c5ccc(OCC)cc5)c5ccc(OC(=O)C=C)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C48H40N4O7/c1-5-45(53)57-43-29-21-39(22-30-43)51(37-17-25-41(26-18-37)55-7-3)35-13-9-33(10-14-35)47-49-50-48(59-47)34-11-15-36(16-12-34)52(38-19-27-42(28-20-38)56-8-4)40-23-31-44(32-24-40)58-46(54)6-2/h5-6,9-32H,1-2,7-8H2,3-4H3
InChIKeyATKMUUYPVQPPOQ-UHFFFAOYSA-N
XLogP11.32
TPSA116.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate?
The IUPAC name of [4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate (CID 22089898) is [4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate?
The canonical SMILES for [4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(OCC)cc2)c2ccc(-c3nnc(-c4ccc(N(c5ccc(OCC)cc5)c5ccc(OC(=O)C=C)cc5)cc4)o3)cc2)cc1.
What is the InChIKey of [4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate?
The InChIKey is ATKMUUYPVQPPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N4O7/c1-5-45(53)57-43-29-21-39(22-30-43)51(37-17-25-41(26-18-37)55-7-3)35-13-9-33(10-14-35)47-49-50-48(59-47)34-11-15-36(16-12-34)52(38-19-27-42(28-20-38)56-8-4)40-23-31-44(32-24-40)58-46(54)6-2/h5-6,9-32H,1-2,7-8H2,3-4H3.
What are the key properties of [4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate?
[4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate has a molecular weight of 784.87 g/mol, XLogP of 11.32, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 22089898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).