tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C34H42ClF2N5O7 — CID 166564782

About tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166564782) has the molecular formula C34H42ClF2N5O7 and a molecular weight of 706.19 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 166564782
• Molecular Formula: C34H42ClF2N5O7
• Molecular Weight: 706.19 g/mol
• Exact Mass: 705.27
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCCOCCOCCOCCNC(=O)OC(C)(C)C)c(Cl)cc23)CC1
• InChI: InChI=1S/C34H42ClF2N5O7/c1-5-27(43)41-10-12-42(13-11-41)32-23-21-24(35)28(30(37)31(23)39-22-40-32)29-25(36)7-6-8-26(29)48-20-19-47-18-17-46-16-15-45-14-9-38-33(44)49-34(2,3)4/h5-8,21-22H,1,9-20H2,2-4H3,(H,38,44)
• InChIKey: YDDYOMZWMALOSS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.19
LogP ≤ 5	5.02
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 tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 166564782) is tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCCOCCOCCOCCNC(=O)OC(C)(C)C)c(Cl)cc23)CC1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is YDDYOMZWMALOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClF2N5O7/c1-5-27(43)41-10-12-42(13-11-41)32-23-21-24(35)28(30(37)31(23)39-22-40-32)29-25(36)7-6-8-26(29)48-20-19-47-18-17-46-16-15-45-14-9-38-33(44)49-34(2,3)4/h5-8,21-22H,1,9-20H2,2-4H3,(H,38,44).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 706.19 g/mol, XLogP of 5.02, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166564782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).