ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate

C35H38ClFN4O7 — CID 139579379

About ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate

ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate (PubChem CID 139579379) has the molecular formula C35H38ClFN4O7 and a molecular weight of 681.16 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate
• PubChem CID: 139579379
• Molecular Formula: C35H38ClFN4O7
• Molecular Weight: 681.16 g/mol
• Exact Mass: 680.24
• IUPAC Name: ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate
• SMILES: CCOC(=O)COCCOCCOCC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C35H38ClFN4O7/c1-2-48-31(44)22-47-18-17-46-16-15-45-14-6-5-9-30(43)40-10-12-41(13-11-40)35-28-21-29(36)32(33(37)34(28)38-23-39-35)27-20-25(42)19-24-7-3-4-8-26(24)27/h3-5,7-9,19-21,23,42H,2,6,10-18,22H2,1H3/b9-5+
• InChIKey: CAJAHYQINWCYOT-WEVVVXLNSA-N
• XLogP: 5.16
• TPSA: 123.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.16
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate?

The IUPAC name of ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate (CID 139579379) is ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate is CCOC(=O)COCCOCCOCC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate?

The InChIKey is CAJAHYQINWCYOT-WEVVVXLNSA-N. The full InChI is InChI=1S/C35H38ClFN4O7/c1-2-48-31(44)22-47-18-17-46-16-15-45-14-6-5-9-30(43)40-10-12-41(13-11-40)35-28-21-29(36)32(33(37)34(28)38-23-39-35)27-20-25(42)19-24-7-3-4-8-26(24)27/h3-5,7-9,19-21,23,42H,2,6,10-18,22H2,1H3/b9-5+.

What are the key properties of ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate?

ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate has a molecular weight of 681.16 g/mol, XLogP of 5.16, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 139579379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).