4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide

C23H24Cl2F2N4O5 — CID 173158933

IUPAC4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide
SMILESNC(=O)c1nc(Nc2cc(Cl)c(Cl)cc2F)c2ccc(OCCOCCOCCOCCF)cc2n1
InChIInChI=1S/C23H24Cl2F2N4O5/c24-16-12-18(27)20(13-17(16)25)30-22-15-2-1-14(11-19(15)29-23(31-22)21(28)32)36-10-9-35-8-7-34-6-5-33-4-3-26/h1-2,11-13H,3-10H2,(H2,28,32)(H,29,30,31)
InChIKeyNEMUQVSPAWIHRR-UHFFFAOYSA-N
MW545.37 g/mol
LogP4.32
Rot. Bonds15

About 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide

4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide (PubChem CID 173158933) has the molecular formula C23H24Cl2F2N4O5 and a molecular weight of 545.37 g/mol. Its IUPAC name is 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide
PubChem CID173158933
Molecular FormulaC23H24Cl2F2N4O5
Molecular Weight545.37 g/mol
Exact Mass544.11
IUPAC Name4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide
SMILESNC(=O)c1nc(Nc2cc(Cl)c(Cl)cc2F)c2ccc(OCCOCCOCCOCCF)cc2n1
InChIInChI=1S/C23H24Cl2F2N4O5/c24-16-12-18(27)20(13-17(16)25)30-22-15-2-1-14(11-19(15)29-23(31-22)21(28)32)36-10-9-35-8-7-34-6-5-33-4-3-26/h1-2,11-13H,3-10H2,(H2,28,32)(H,29,30,31)
InChIKeyNEMUQVSPAWIHRR-UHFFFAOYSA-N
XLogP4.32
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.37
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide?
The IUPAC name of 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide (CID 173158933) is 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide.
What is the SMILES notation for 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide?
The canonical SMILES for 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide is NC(=O)c1nc(Nc2cc(Cl)c(Cl)cc2F)c2ccc(OCCOCCOCCOCCF)cc2n1.
What is the InChIKey of 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide?
The InChIKey is NEMUQVSPAWIHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F2N4O5/c24-16-12-18(27)20(13-17(16)25)30-22-15-2-1-14(11-19(15)29-23(31-22)21(28)32)36-10-9-35-8-7-34-6-5-33-4-3-26/h1-2,11-13H,3-10H2,(H2,28,32)(H,29,30,31).
What are the key properties of 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide?
4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide has a molecular weight of 545.37 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-2-carboxamide is sourced from PubChem (CID 173158933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).