[4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone

C28H22FNO3 — CID 10274913

IUPAC[4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(/C=N/OC(c2ccccc2)c2ccccc2)cc1CO
InChIInChI=1S/C28H22FNO3/c29-25-14-12-21(13-15-25)27(32)26-16-11-20(17-24(26)19-31)18-30-33-28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18,28,31H,19H2/b30-18+
InChIKeyNDUYWODSKXPREB-UXHLAJHPSA-N
MW439.49 g/mol
LogP5.69
Rot. Bonds8

About [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone

[4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone (PubChem CID 10274913) has the molecular formula C28H22FNO3 and a molecular weight of 439.49 g/mol. Its IUPAC name is [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
PubChem CID10274913
Molecular FormulaC28H22FNO3
Molecular Weight439.49 g/mol
Exact Mass439.16
IUPAC Name[4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(/C=N/OC(c2ccccc2)c2ccccc2)cc1CO
InChIInChI=1S/C28H22FNO3/c29-25-14-12-21(13-15-25)27(32)26-16-11-20(17-24(26)19-31)18-30-33-28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18,28,31H,19H2/b30-18+
InChIKeyNDUYWODSKXPREB-UXHLAJHPSA-N
XLogP5.69
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Fluorophenyl)-[2-[3-[(4-fluorophenyl)-hydroxymethyl]-4-methylphenyl]-5-methylphenyl]methanone
CID 58644877
4-Fluorophenyl-3'-fluoro-4'-methylphenyl benzoin
CID 69984859
1-[2-(3-Fluorophenyl)-3-(4-fluorophenyl)phenyl]-2-hydroxy-2-(4-methylphenyl)ethanone
CID 70179785
(4-Fluorophenyl)-[2-(hydroxymethyl)-4-(trityloxyiminomethyl)phenyl]methanone
CID 85327020
(4-fluorophenyl)-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]methanone
CID 88010384
(4-Fluorophenyl)-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]methanone
CID 88010385
7-Fluoro-8-(4-methanimidoylphenyl)naphthalene-2-carboxylic acid
CID 88220261
[3-Benzyl-2-(hydroxymethyl)-4-(nitrosomethyl)phenyl]-(4-fluorophenyl)methanone
CID 90959939
10-(2-Ethoxyethylimino)-6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenanthren-9-one
CID 117980126
(4-Fluorophenyl)-[4-(hydroxyiminomethyl)-2-(phenylmethoxymethyl)phenyl]methanone
CID 141064537
(4-Fluorophenyl)-[4-(hydroxyiminomethyl)-2-(trityloxymethyl)phenyl]methanone
CID 141064538
(4-Fluorophenyl)-[2-(hydroxymethyl)-4-(phenylmethoxyiminomethyl)phenyl]methanone
CID 141592407

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone (CID 10274913) is [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(/C=N/OC(c2ccccc2)c2ccccc2)cc1CO.
What is the InChIKey of [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone?
The InChIKey is NDUYWODSKXPREB-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H22FNO3/c29-25-14-12-21(13-15-25)27(32)26-16-11-20(17-24(26)19-31)18-30-33-28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18,28,31H,19H2/b30-18+.
What are the key properties of [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone?
[4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone has a molecular weight of 439.49 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-benzhydryloxyiminomethyl]-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 10274913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).