N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide

C30H29ClFN5O5 — CID 67333922

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide (PubChem CID 67333922) has the molecular formula C30H29ClFN5O5 and a molecular weight of 594.04 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
• PubChem CID: 67333922
• Molecular Formula: C30H29ClFN5O5
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.18
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
• SMILES: C=CC(=O)NC(C)C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCOC
• InChI: InChI=1S/C30H29ClFN5O5/c1-4-28(38)35-18(2)30(39)37-25-14-22-24(15-27(25)41-11-10-40-3)33-17-34-29(22)36-21-8-9-26(23(31)13-21)42-16-19-6-5-7-20(32)12-19/h4-9,12-15,17-18H,1,10-11,16H2,2-3H3,(H,35,38)(H,37,39)(H,33,34,36)
• InChIKey: UESSRVACQVPZNT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 123.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide (CID 67333922) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide is C=CC(=O)NC(C)C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCOC.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide?

The InChIKey is UESSRVACQVPZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O5/c1-4-28(38)35-18(2)30(39)37-25-14-22-24(15-27(25)41-11-10-40-3)33-17-34-29(22)36-21-8-9-26(23(31)13-21)42-16-19-6-5-7-20(32)12-19/h4-9,12-15,17-18H,1,10-11,16H2,2-3H3,(H,35,38)(H,37,39)(H,33,34,36).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide has a molecular weight of 594.04 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide is sourced from PubChem (CID 67333922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).