3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

C35H30ClFN4O4 — CID 75306844

About 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 75306844) has the molecular formula C35H30ClFN4O4 and a molecular weight of 625.10 g/mol. Its IUPAC name is 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
• PubChem CID: 75306844
• Molecular Formula: C35H30ClFN4O4
• Molecular Weight: 625.10 g/mol
• Exact Mass: 624.19
• IUPAC Name: 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
• SMILES: O=C(C=Cc1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NOC1CCCCO1
• InChI: InChI=1S/C35H30ClFN4O4/c36-30-20-28(12-14-32(30)44-21-24-6-4-8-27(37)18-24)40-35-29-19-26(11-13-31(29)38-22-39-35)25-7-3-5-23(17-25)10-15-33(42)41-45-34-9-1-2-16-43-34/h3-8,10-15,17-20,22,34H,1-2,9,16,21H2,(H,41,42)(H,38,39,40)
• InChIKey: XIKOZUOHFIAVNV-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.10
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The IUPAC name of 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 75306844) is 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

What is the SMILES notation for 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The canonical SMILES for 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(C=Cc1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NOC1CCCCO1.

What is the InChIKey of 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The InChIKey is XIKOZUOHFIAVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClFN4O4/c36-30-20-28(12-14-32(30)44-21-24-6-4-8-27(37)18-24)40-35-29-19-26(11-13-31(29)38-22-39-35)25-7-3-5-23(17-25)10-15-33(42)41-45-34-9-1-2-16-43-34/h3-8,10-15,17-20,22,34H,1-2,9,16,21H2,(H,41,42)(H,38,39,40).

What are the key properties of 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 625.10 g/mol, XLogP of 8.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 75306844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).