tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate

C37H42ClFN6O8 — CID 69437003

About tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 69437003) has the molecular formula C37H42ClFN6O8 and a molecular weight of 753.23 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 69437003
• Molecular Formula: C37H42ClFN6O8
• Molecular Weight: 753.23 g/mol
• Exact Mass: 752.27
• IUPAC Name: tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: COc1cc(C=CC(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1OCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H42ClFN6O8/c1-37(2,3)53-36(48)41-14-16-51-18-17-50-15-13-40-34(47)22-52-31-11-5-24(19-32(31)49-4)6-12-33(46)44-25-8-10-30-27(20-25)35(43-23-42-30)45-26-7-9-29(39)28(38)21-26/h5-12,19-21,23H,13-18,22H2,1-4H3,(H,40,47)(H,41,48)(H,44,46)(H,42,43,45)
• InChIKey: AGYOBJSJMBMYDG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 171.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.23
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 69437003) is tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate is COc1cc(C=CC(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1OCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is AGYOBJSJMBMYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClFN6O8/c1-37(2,3)53-36(48)41-14-16-51-18-17-50-15-13-40-34(47)22-52-31-11-5-24(19-32(31)49-4)6-12-33(46)44-25-8-10-30-27(20-25)35(43-23-42-30)45-26-7-9-29(39)28(38)21-26/h5-12,19-21,23H,13-18,22H2,1-4H3,(H,40,47)(H,41,48)(H,44,46)(H,42,43,45).

What are the key properties of tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 753.23 g/mol, XLogP of 5.88, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[2-[4-[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 69437003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).