4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine

C33H28N2O2 — CID 139180734

IUPAC4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
SMILESC(=C/c1ccc(/C=C/c2ccncc2)cc1)\c1ccncc1.Oc1ccc(Cc2ccccc2)c(O)c1
InChIInChI=1S/C20H16N2.C13H12O2/c1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10/h1-16H;1-7,9,14-15H,8H2/b7-5+,8-6+;
InChIKeyRYLGELPTHNDMFF-PUFOULASSA-N
MW484.60 g/mol
LogP7.51
Rot. Bonds6

About 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine

4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine (PubChem CID 139180734) has the molecular formula C33H28N2O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine.

Molecular Properties

Compound Name4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
PubChem CID139180734
Molecular FormulaC33H28N2O2
Molecular Weight484.60 g/mol
Exact Mass484.22
IUPAC Name4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
SMILESC(=C/c1ccc(/C=C/c2ccncc2)cc1)\c1ccncc1.Oc1ccc(Cc2ccccc2)c(O)c1
InChIInChI=1S/C20H16N2.C13H12O2/c1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10/h1-16H;1-7,9,14-15H,8H2/b7-5+,8-6+;
InChIKeyRYLGELPTHNDMFF-PUFOULASSA-N
XLogP7.51
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The IUPAC name of 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine (CID 139180734) is 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine.
What is the SMILES notation for 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The canonical SMILES for 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine is C(=C/c1ccc(/C=C/c2ccncc2)cc1)\c1ccncc1.Oc1ccc(Cc2ccccc2)c(O)c1.
What is the InChIKey of 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The InChIKey is RYLGELPTHNDMFF-PUFOULASSA-N. The full InChI is InChI=1S/C20H16N2.C13H12O2/c1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10/h1-16H;1-7,9,14-15H,8H2/b7-5+,8-6+;.
What are the key properties of 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine has a molecular weight of 484.60 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylbenzene-1,3-diol;4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine is sourced from PubChem (CID 139180734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).