4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine

C33H32N2O4 — CID 139058433

IUPAC4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CO
InChIInChI=1S/C20H18O3.C12H10N2.CH4O/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-2/h2-13,21-23H,1H3;1-10H;2H,1H3/b;2-1+;
InChIKeyMIMRCFJHNLAMSQ-JITBQSAISA-N
MW520.63 g/mol
LogP6.41
Rot. Bonds5

About 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine

4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139058433) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139058433
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CO
InChIInChI=1S/C20H18O3.C12H10N2.CH4O/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-2/h2-13,21-23H,1H3;1-10H;2H,1H3/b;2-1+;
InChIKeyMIMRCFJHNLAMSQ-JITBQSAISA-N
XLogP6.41
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139058433) is 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CO.
What is the InChIKey of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is MIMRCFJHNLAMSQ-JITBQSAISA-N. The full InChI is InChI=1S/C20H18O3.C12H10N2.CH4O/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-2/h2-13,21-23H,1H3;1-10H;2H,1H3/b;2-1+;.
What are the key properties of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 520.63 g/mol, XLogP of 6.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139058433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).