4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline

C26H25FN2O5 — CID 57231356

IUPAC4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline
SMILESCOCCOc1cc2nncc(Oc3ccc(C)c(OCc4ccccc4)c3F)c2cc1OC
InChIInChI=1S/C26H25FN2O5/c1-17-9-10-21(25(27)26(17)33-16-18-7-5-4-6-8-18)34-24-15-28-29-20-14-23(32-12-11-30-2)22(31-3)13-19(20)24/h4-10,13-15H,11-12,16H2,1-3H3
InChIKeyIXBIAEKIXQBGLG-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.48
Rot. Bonds10

About 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline

4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline (PubChem CID 57231356) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline.

Molecular Properties

Compound Name4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline
PubChem CID57231356
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline
SMILESCOCCOc1cc2nncc(Oc3ccc(C)c(OCc4ccccc4)c3F)c2cc1OC
InChIInChI=1S/C26H25FN2O5/c1-17-9-10-21(25(27)26(17)33-16-18-7-5-4-6-8-18)34-24-15-28-29-20-14-23(32-12-11-30-2)22(31-3)13-19(20)24/h4-10,13-15H,11-12,16H2,1-3H3
InChIKeyIXBIAEKIXQBGLG-UHFFFAOYSA-N
XLogP5.48
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline?
The IUPAC name of 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline (CID 57231356) is 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline.
What is the SMILES notation for 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline?
The canonical SMILES for 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline is COCCOc1cc2nncc(Oc3ccc(C)c(OCc4ccccc4)c3F)c2cc1OC.
What is the InChIKey of 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline?
The InChIKey is IXBIAEKIXQBGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-17-9-10-21(25(27)26(17)33-16-18-7-5-4-6-8-18)34-24-15-28-29-20-14-23(32-12-11-30-2)22(31-3)13-19(20)24/h4-10,13-15H,11-12,16H2,1-3H3.
What are the key properties of 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline?
4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline has a molecular weight of 464.49 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline is sourced from PubChem (CID 57231356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).