(Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide

C32H32ClFN4O5 — CID 142829810

About (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide

(Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide (PubChem CID 142829810) has the molecular formula C32H32ClFN4O5 and a molecular weight of 607.08 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide
• PubChem CID: 142829810
• Molecular Formula: C32H32ClFN4O5
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.20
• IUPAC Name: (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide
• SMILES: [H]/N=C/C(=C(/Oc1ccc(-c2ccc(F)cc2OCOC)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C32H32ClFN4O5/c1-41-20-42-29-18-24(34)8-13-27(29)21-4-11-26(12-5-21)43-30(31(39)36-25-9-6-23(33)7-10-25)28(19-35)37-14-16-38(17-15-37)32(40)22-2-3-22/h4-13,18-19,22,35H,2-3,14-17,20H2,1H3,(H,36,39)/b30-28-,35-19+
• InChIKey: OULLJLIBIHIODY-OAWJFPKQSA-N
• XLogP: 5.56
• TPSA: 104.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide?

The IUPAC name of (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide (CID 142829810) is (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide.

What is the SMILES notation for (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide?

The canonical SMILES for (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide is [H]/N=C/C(=C(/Oc1ccc(-c2ccc(F)cc2OCOC)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide?

The InChIKey is OULLJLIBIHIODY-OAWJFPKQSA-N. The full InChI is InChI=1S/C32H32ClFN4O5/c1-41-20-42-29-18-24(34)8-13-27(29)21-4-11-26(12-5-21)43-30(31(39)36-25-9-6-23(33)7-10-25)28(19-35)37-14-16-38(17-15-37)32(40)22-2-3-22/h4-13,18-19,22,35H,2-3,14-17,20H2,1H3,(H,36,39)/b30-28-,35-19+.

What are the key properties of (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide?

(Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide has a molecular weight of 607.08 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide is sourced from PubChem (CID 142829810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).