(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide

C30H29ClFN5O4 — CID 66556963

About (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide (PubChem CID 66556963) has the molecular formula C30H29ClFN5O4 and a molecular weight of 578.04 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
• PubChem CID: 66556963
• Molecular Formula: C30H29ClFN5O4
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.19
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
• SMILES: CN(C)/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C30H29ClFN5O4/c1-37(2)10-8-29(38)36-26-14-23-25(15-28(26)41-22-9-11-39-17-22)33-18-34-30(23)35-21-6-7-27(24(31)13-21)40-16-19-4-3-5-20(32)12-19/h3-8,10,12-15,18,22H,9,11,16-17H2,1-2H3,(H,36,38)(H,33,34,35)/b10-8+/t22-/m0/s1
• InChIKey: MRILSJQMBOONOX-RCHCNPRSSA-N
• XLogP: 5.93
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
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)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide (CID 66556963) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide is CN(C)/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide?

The InChIKey is MRILSJQMBOONOX-RCHCNPRSSA-N. The full InChI is InChI=1S/C30H29ClFN5O4/c1-37(2)10-8-29(38)36-26-14-23-25(15-28(26)41-22-9-11-39-17-22)33-18-34-30(23)35-21-6-7-27(24(31)13-21)40-16-19-4-3-5-20(32)12-19/h3-8,10,12-15,18,22H,9,11,16-17H2,1-2H3,(H,36,38)(H,33,34,35)/b10-8+/t22-/m0/s1.

What are the key properties of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide?

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide has a molecular weight of 578.04 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 66556963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).