propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate

C37H40ClN5O2 — CID 130359015

About propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate

propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate (PubChem CID 130359015) has the molecular formula C37H40ClN5O2 and a molecular weight of 622.21 g/mol. Its IUPAC name is propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate
• PubChem CID: 130359015
• Molecular Formula: C37H40ClN5O2
• Molecular Weight: 622.21 g/mol
• Exact Mass: 621.29
• IUPAC Name: propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate
• SMILES: C=C(/C=C\C(=C/C)c1cc(Cl)ccc1-n1cnnn1)[C@@H](Cc1ccccc1)c1cccc(C2CCN(C(=O)OCCC)CC2)c1
• InChI: InChI=1S/C37H40ClN5O2/c1-4-22-45-37(44)42-20-18-30(19-21-42)31-12-9-13-32(24-31)34(23-28-10-7-6-8-11-28)27(3)14-15-29(5-2)35-25-33(38)16-17-36(35)43-26-39-40-41-43/h5-17,24-26,30,34H,3-4,18-23H2,1-2H3/b15-14-,29-5+/t34-/m1/s1
• InChIKey: WQEBCLPHGRHDHK-DPJPWSCYSA-N
• XLogP: 8.58
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.21
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate?

The IUPAC name of propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate (CID 130359015) is propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate is C=C(/C=C\C(=C/C)c1cc(Cl)ccc1-n1cnnn1)[C@@H](Cc1ccccc1)c1cccc(C2CCN(C(=O)OCCC)CC2)c1.

What is the InChIKey of propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate?

The InChIKey is WQEBCLPHGRHDHK-DPJPWSCYSA-N. The full InChI is InChI=1S/C37H40ClN5O2/c1-4-22-45-37(44)42-20-18-30(19-21-42)31-12-9-13-32(24-31)34(23-28-10-7-6-8-11-28)27(3)14-15-29(5-2)35-25-33(38)16-17-36(35)43-26-39-40-41-43/h5-17,24-26,30,34H,3-4,18-23H2,1-2H3/b15-14-,29-5+/t34-/m1/s1.

What are the key properties of propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate?

propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 622.21 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[3-[(2R,4Z,6E)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-methylidene-1-phenylocta-4,6-dien-2-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130359015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).