N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide

C21H20ClFN4O3 — CID 118900264

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC
InChIInChI=1S/C21H20ClFN4O3/c1-3-20(28)27-18-10-14-17(11-19(18)30-8-7-29-4-2)24-12-25-21(14)26-13-5-6-16(23)15(22)9-13/h3,5-6,9-12H,1,4,7-8H2,2H3,(H,27,28)(H,24,25,26)
InChIKeyCQJZYOZOOJQCLJ-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.71
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 118900264) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID118900264
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC
InChIInChI=1S/C21H20ClFN4O3/c1-3-20(28)27-18-10-14-17(11-19(18)30-8-7-29-4-2)24-12-25-21(14)26-13-5-6-16(23)15(22)9-13/h3,5-6,9-12H,1,4,7-8H2,2H3,(H,27,28)(H,24,25,26)
InChIKeyCQJZYOZOOJQCLJ-UHFFFAOYSA-N
XLogP4.71
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide (CID 118900264) is N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is CQJZYOZOOJQCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-3-20(28)27-18-10-14-17(11-19(18)30-8-7-29-4-2)24-12-25-21(14)26-13-5-6-16(23)15(22)9-13/h3,5-6,9-12H,1,4,7-8H2,2H3,(H,27,28)(H,24,25,26).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 430.87 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 118900264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).