4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol

C17H13ClF3N3O3 — CID 137150071

IUPAC4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol
SMILESOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOC(F)F
InChIInChI=1S/C17H13ClF3N3O3/c18-11-5-9(1-2-12(11)19)24-16-10-6-15(26-3-4-27-17(20)21)14(25)7-13(10)22-8-23-16/h1-2,5-8,17,25H,3-4H2,(H,22,23,24)
InChIKeyZOVIQNBSIYOHGF-UHFFFAOYSA-N
MW399.76 g/mol
LogP4.49
Rot. Bonds7

About 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol

4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol (PubChem CID 137150071) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol
PubChem CID137150071
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol
SMILESOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOC(F)F
InChIInChI=1S/C17H13ClF3N3O3/c18-11-5-9(1-2-12(11)19)24-16-10-6-15(26-3-4-27-17(20)21)14(25)7-13(10)22-8-23-16/h1-2,5-8,17,25H,3-4H2,(H,22,23,24)
InChIKeyZOVIQNBSIYOHGF-UHFFFAOYSA-N
XLogP4.49
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-amine
CID 122485483
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(2,6-difluoro-4-methylphenyl)quinazolin-4-amine
CID 134271519
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
CID 90322885
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
N-(3-chloro-4-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-iodoquinazolin-4-amine
CID 147828198

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol (CID 137150071) is 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol is Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOC(F)F.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol?
The InChIKey is ZOVIQNBSIYOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3/c18-11-5-9(1-2-12(11)19)24-16-10-6-15(26-3-4-27-17(20)21)14(25)7-13(10)22-8-23-16/h1-2,5-8,17,25H,3-4H2,(H,22,23,24).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol?
4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol has a molecular weight of 399.76 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol is sourced from PubChem (CID 137150071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).