(E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid

C37H36N4O4S — CID 144963380

About (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 144963380) has the molecular formula C37H36N4O4S and a molecular weight of 632.79 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 144963380
• Molecular Formula: C37H36N4O4S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.25
• IUPAC Name: (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: C=Cc1nc(-c2ccc(N3N=C(c4ccc(/C=C(\C#N)C(=O)O)s4)CC3c3ccc(OCCCCCC)cc3)cc2)oc1/C=C\C
• InChI: InChI=1S/C37H36N4O4S/c1-4-7-8-9-21-44-29-17-13-25(14-18-29)33-23-32(35-20-19-30(46-35)22-27(24-38)37(42)43)40-41(33)28-15-11-26(12-16-28)36-39-31(6-3)34(45-36)10-5-2/h5-6,10-20,22,33H,3-4,7-9,21,23H2,1-2H3,(H,42,43)/b10-5-,27-22+
• InChIKey: QAIFXDWFCJHKRZ-KGERKGRWSA-N
• XLogP: 9.39
• TPSA: 111.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid (CID 144963380) is (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid is C=Cc1nc(-c2ccc(N3N=C(c4ccc(/C=C(\C#N)C(=O)O)s4)CC3c3ccc(OCCCCCC)cc3)cc2)oc1/C=C\C.

What is the InChIKey of (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is QAIFXDWFCJHKRZ-KGERKGRWSA-N. The full InChI is InChI=1S/C37H36N4O4S/c1-4-7-8-9-21-44-29-17-13-25(14-18-29)33-23-32(35-20-19-30(46-35)22-27(24-38)37(42)43)40-41(33)28-15-11-26(12-16-28)36-39-31(6-3)34(45-36)10-5-2/h5-6,10-20,22,33H,3-4,7-9,21,23H2,1-2H3,(H,42,43)/b10-5-,27-22+.

What are the key properties of (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 632.79 g/mol, XLogP of 9.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-3-(4-hexoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 144963380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).