[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate

C24H25FN2O7 — CID 123631011

IUPAC[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate
SMILESCOc1cc2c(Oc3cccc(OC(C)=O)c3F)ncnc2cc1OCCOC1CCCCO1
InChIInChI=1S/C24H25FN2O7/c1-15(28)33-18-6-5-7-19(23(18)25)34-24-16-12-20(29-2)21(13-17(16)26-14-27-24)30-10-11-32-22-8-3-4-9-31-22/h5-7,12-14,22H,3-4,8-11H2,1-2H3
InChIKeyDDTRQZVVAOSIDF-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.42
Rot. Bonds9

About [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate

[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate (PubChem CID 123631011) has the molecular formula C24H25FN2O7 and a molecular weight of 472.47 g/mol. Its IUPAC name is [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate
PubChem CID123631011
Molecular FormulaC24H25FN2O7
Molecular Weight472.47 g/mol
Exact Mass472.16
IUPAC Name[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate
SMILESCOc1cc2c(Oc3cccc(OC(C)=O)c3F)ncnc2cc1OCCOC1CCCCO1
InChIInChI=1S/C24H25FN2O7/c1-15(28)33-18-6-5-7-19(23(18)25)34-24-16-12-20(29-2)21(13-17(16)26-14-27-24)30-10-11-32-22-8-3-4-9-31-22/h5-7,12-14,22H,3-4,8-11H2,1-2H3
InChIKeyDDTRQZVVAOSIDF-UHFFFAOYSA-N
XLogP4.42
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate?
The IUPAC name of [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate (CID 123631011) is [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate.
What is the SMILES notation for [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate?
The canonical SMILES for [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate is COc1cc2c(Oc3cccc(OC(C)=O)c3F)ncnc2cc1OCCOC1CCCCO1.
What is the InChIKey of [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate?
The InChIKey is DDTRQZVVAOSIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O7/c1-15(28)33-18-6-5-7-19(23(18)25)34-24-16-12-20(29-2)21(13-17(16)26-14-27-24)30-10-11-32-22-8-3-4-9-31-22/h5-7,12-14,22H,3-4,8-11H2,1-2H3.
What are the key properties of [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate?
[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate has a molecular weight of 472.47 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate is sourced from PubChem (CID 123631011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).