1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate

C30H29Cl2N3O3 — CID 87882076

About 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate

1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate (PubChem CID 87882076) has the molecular formula C30H29Cl2N3O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate
• PubChem CID: 87882076
• Molecular Formula: C30H29Cl2N3O3
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.16
• IUPAC Name: 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate
• SMILES: C#Cc1cccc(Cl)c1.CCOC(=O)N1CCN(C(C#Cc2cccc(Cl)c2)c2ccc(OC)nc2)CC1
• InChI: InChI=1S/C22H24ClN3O3.C8H5Cl/c1-3-29-22(27)26-13-11-25(12-14-26)20(18-8-10-21(28-2)24-16-18)9-7-17-5-4-6-19(23)15-17;1-2-7-4-3-5-8(9)6-7/h4-6,8,10,15-16,20H,3,11-14H2,1-2H3;1,3-6H
• InChIKey: PSPMLPOADQVCDA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate?

The IUPAC name of 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate (CID 87882076) is 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate.

What is the SMILES notation for 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate?

The canonical SMILES for 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate is C#Cc1cccc(Cl)c1.CCOC(=O)N1CCN(C(C#Cc2cccc(Cl)c2)c2ccc(OC)nc2)CC1.

What is the InChIKey of 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate?

The InChIKey is PSPMLPOADQVCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3.C8H5Cl/c1-3-29-22(27)26-13-11-25(12-14-26)20(18-8-10-21(28-2)24-16-18)9-7-17-5-4-6-19(23)15-17;1-2-7-4-3-5-8(9)6-7/h4-6,8,10,15-16,20H,3,11-14H2,1-2H3;1,3-6H.

What are the key properties of 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate?

1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate has a molecular weight of 550.49 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 87882076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).