(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one

C28H30ClFN4O4 — CID 159609261

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one (PubChem CID 159609261) has the molecular formula C28H30ClFN4O4 and a molecular weight of 541.02 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one
• PubChem CID: 159609261
• Molecular Formula: C28H30ClFN4O4
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.19
• IUPAC Name: (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one
• SMILES: COCC1CCN1C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C28H30ClFN4O4/c1-36-15-20-6-9-34(20)8-2-3-21(35)11-18-12-23-26(14-27(18)38-22-7-10-37-16-22)31-17-32-28(23)33-19-4-5-25(30)24(29)13-19/h2-5,12-14,17,20,22H,6-11,15-16H2,1H3,(H,31,32,33)/b3-2+/t20?,22-/m0/s1
• InChIKey: MMLXNMPDCBEDDC-PHZKWMDUSA-N
• XLogP: 4.72
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one?

The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one (CID 159609261) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one.

What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one?

The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one is COCC1CCN1C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.

What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one?

The InChIKey is MMLXNMPDCBEDDC-PHZKWMDUSA-N. The full InChI is InChI=1S/C28H30ClFN4O4/c1-36-15-20-6-9-34(20)8-2-3-21(35)11-18-12-23-26(14-27(18)38-22-7-10-37-16-22)31-17-32-28(23)33-19-4-5-25(30)24(29)13-19/h2-5,12-14,17,20,22H,6-11,15-16H2,1H3,(H,31,32,33)/b3-2+/t20?,22-/m0/s1.

What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one?

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one has a molecular weight of 541.02 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one is sourced from PubChem (CID 159609261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).