2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole

C31H28N2O3 — CID 19769121

IUPAC2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole
SMILESCCc1cc(/C=C/c2nc3ccccc3o2)c(OCc2ccccc2)nc1COCc1ccccc1
InChIInChI=1S/C31H28N2O3/c1-2-25-19-26(17-18-30-32-27-15-9-10-16-29(27)36-30)31(35-21-24-13-7-4-8-14-24)33-28(25)22-34-20-23-11-5-3-6-12-23/h3-19H,2,20-22H2,1H3/b18-17+
InChIKeyIZTLVRVUGLHNGA-ISLYRVAYSA-N
MW476.58 g/mol
LogP7.25
Rot. Bonds10

About 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole

2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole (PubChem CID 19769121) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole
PubChem CID19769121
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole
SMILESCCc1cc(/C=C/c2nc3ccccc3o2)c(OCc2ccccc2)nc1COCc1ccccc1
InChIInChI=1S/C31H28N2O3/c1-2-25-19-26(17-18-30-32-27-15-9-10-16-29(27)36-30)31(35-21-24-13-7-4-8-14-24)33-28(25)22-34-20-23-11-5-3-6-12-23/h3-19H,2,20-22H2,1H3/b18-17+
InChIKeyIZTLVRVUGLHNGA-ISLYRVAYSA-N
XLogP7.25
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole (CID 19769121) is 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole is CCc1cc(/C=C/c2nc3ccccc3o2)c(OCc2ccccc2)nc1COCc1ccccc1.
What is the InChIKey of 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole?
The InChIKey is IZTLVRVUGLHNGA-ISLYRVAYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-2-25-19-26(17-18-30-32-27-15-9-10-16-29(27)36-30)31(35-21-24-13-7-4-8-14-24)33-28(25)22-34-20-23-11-5-3-6-12-23/h3-19H,2,20-22H2,1H3/b18-17+.
What are the key properties of 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole?
2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole has a molecular weight of 476.58 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-ethyl-2-phenylmethoxy-6-(phenylmethoxymethyl)-3-pyridinyl]ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 19769121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).