tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate

C34H29ClFN3O3 — CID 68905163

About tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate

tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate (PubChem CID 68905163) has the molecular formula C34H29ClFN3O3 and a molecular weight of 582.08 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate
• PubChem CID: 68905163
• Molecular Formula: C34H29ClFN3O3
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.19
• IUPAC Name: tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate
• SMILES: CC(C)(C)OC(=O)C=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
• InChI: InChI=1S/C34H29ClFN3O3/c1-34(2,3)42-32(40)16-9-22-7-10-24(11-8-22)25-12-14-30-28(18-25)33(38-21-37-30)39-27-13-15-31(29(35)19-27)41-20-23-5-4-6-26(36)17-23/h4-19,21H,20H2,1-3H3,(H,37,38,39)
• InChIKey: BJLDDGBJPVOLCB-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate?

The IUPAC name of tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate (CID 68905163) is tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate.

What is the SMILES notation for tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate?

The canonical SMILES for tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1.

What is the InChIKey of tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate?

The InChIKey is BJLDDGBJPVOLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFN3O3/c1-34(2,3)42-32(40)16-9-22-7-10-24(11-8-22)25-12-14-30-28(18-25)33(38-21-37-30)39-27-13-15-31(29(35)19-27)41-20-23-5-4-6-26(36)17-23/h4-19,21H,20H2,1-3H3,(H,37,38,39).

What are the key properties of tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate?

tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate has a molecular weight of 582.08 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 68905163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).