[6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate

C29H22N2O3 — CID 122196413

IUPAC[6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C29H22N2O3/c1-20(32)34-28-18-17-26(29(31-28)23-8-3-2-4-9-23)21-12-15-25(16-13-21)33-19-24-14-11-22-7-5-6-10-27(22)30-24/h2-18H,19H2,1H3
InChIKeyPNYGWBSZXIXELV-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.47
Rot. Bonds6

About [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate

[6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate (PubChem CID 122196413) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate.

Molecular Properties

Compound Name[6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate
PubChem CID122196413
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name[6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C29H22N2O3/c1-20(32)34-28-18-17-26(29(31-28)23-8-3-2-4-9-23)21-12-15-25(16-13-21)33-19-24-14-11-22-7-5-6-10-27(22)30-24/h2-18H,19H2,1H3
InChIKeyPNYGWBSZXIXELV-UHFFFAOYSA-N
XLogP6.47
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate?
The IUPAC name of [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate (CID 122196413) is [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate.
What is the SMILES notation for [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate?
The canonical SMILES for [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate is CC(=O)Oc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)n1.
What is the InChIKey of [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate?
The InChIKey is PNYGWBSZXIXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-20(32)34-28-18-17-26(29(31-28)23-8-3-2-4-9-23)21-12-15-25(16-13-21)33-19-24-14-11-22-7-5-6-10-27(22)30-24/h2-18H,19H2,1H3.
What are the key properties of [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate?
[6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate has a molecular weight of 446.51 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenyl-5-[4-(quinolin-2-ylmethoxy)phenyl]-2-pyridinyl] acetate is sourced from PubChem (CID 122196413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).