[2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol

C40H44O6 — CID 89324442

IUPAC[2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol
SMILESCCOC(C)Oc1cc(C(O)(c2ccccc2)C2C=CC=CC2)c(OC(C)OCC)cc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44O6/c1-5-43-29(3)45-37-27-36(40(42,33-23-15-9-16-24-33)34-25-17-10-18-26-34)38(46-30(4)44-6-2)28-35(37)39(41,31-19-11-7-12-20-31)32-21-13-8-14-22-32/h7-25,27-30,34,41-42H,5-6,26H2,1-4H3
InChIKeyFILGEXUDJZJJKC-UHFFFAOYSA-N
MW620.79 g/mol
LogP7.86
Rot. Bonds14

About [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol

[2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol (PubChem CID 89324442) has the molecular formula C40H44O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol.

Molecular Properties

Compound Name[2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol
PubChem CID89324442
Molecular FormulaC40H44O6
Molecular Weight620.79 g/mol
Exact Mass620.31
IUPAC Name[2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol
SMILESCCOC(C)Oc1cc(C(O)(c2ccccc2)C2C=CC=CC2)c(OC(C)OCC)cc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44O6/c1-5-43-29(3)45-37-27-36(40(42,33-23-15-9-16-24-33)34-25-17-10-18-26-34)38(46-30(4)44-6-2)28-35(37)39(41,31-19-11-7-12-20-31)32-21-13-8-14-22-32/h7-25,27-30,34,41-42H,5-6,26H2,1-4H3
InChIKeyFILGEXUDJZJJKC-UHFFFAOYSA-N
XLogP7.86
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol?
The IUPAC name of [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol (CID 89324442) is [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol.
What is the SMILES notation for [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol?
The canonical SMILES for [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol is CCOC(C)Oc1cc(C(O)(c2ccccc2)C2C=CC=CC2)c(OC(C)OCC)cc1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol?
The InChIKey is FILGEXUDJZJJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O6/c1-5-43-29(3)45-37-27-36(40(42,33-23-15-9-16-24-33)34-25-17-10-18-26-34)38(46-30(4)44-6-2)28-35(37)39(41,31-19-11-7-12-20-31)32-21-13-8-14-22-32/h7-25,27-30,34,41-42H,5-6,26H2,1-4H3.
What are the key properties of [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol?
[2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol has a molecular weight of 620.79 g/mol, XLogP of 7.86, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(1-ethoxyethoxy)-4-[hydroxy(diphenyl)methyl]phenyl]-cyclohexa-2,4-dien-1-yl-phenylmethanol is sourced from PubChem (CID 89324442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).