[6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol

C34H28FNO2 — CID 87868204

IUPAC[6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol
SMILESOCc1c(Cc2ccc(F)cc2)ccc(C=NO)c1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28FNO2/c35-31-20-16-25(17-21-31)22-26-18-19-27(23-36-38)33(32(26)24-37)34(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-21,23,37-38H,22,24H2
InChIKeyMLLLMCFWYQWMFN-UHFFFAOYSA-N
MW501.60 g/mol
LogP7.10
Rot. Bonds8

About [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol

[6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol (PubChem CID 87868204) has the molecular formula C34H28FNO2 and a molecular weight of 501.60 g/mol. Its IUPAC name is [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol.

Molecular Properties

Compound Name[6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol
PubChem CID87868204
Molecular FormulaC34H28FNO2
Molecular Weight501.60 g/mol
Exact Mass501.21
IUPAC Name[6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol
SMILESOCc1c(Cc2ccc(F)cc2)ccc(C=NO)c1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28FNO2/c35-31-20-16-25(17-21-31)22-26-18-19-27(23-36-38)33(32(26)24-37)34(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-21,23,37-38H,22,24H2
InChIKeyMLLLMCFWYQWMFN-UHFFFAOYSA-N
XLogP7.10
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol?
The IUPAC name of [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol (CID 87868204) is [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol.
What is the SMILES notation for [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol?
The canonical SMILES for [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol is OCc1c(Cc2ccc(F)cc2)ccc(C=NO)c1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol?
The InChIKey is MLLLMCFWYQWMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FNO2/c35-31-20-16-25(17-21-31)22-26-18-19-27(23-36-38)33(32(26)24-37)34(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-21,23,37-38H,22,24H2.
What are the key properties of [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol?
[6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol has a molecular weight of 501.60 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-fluorophenyl)methyl]-3-(hydroxyiminomethyl)-2-tritylphenyl]methanol is sourced from PubChem (CID 87868204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).