1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol

C27H31FN2O3 — CID 87868258

IUPAC1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C=NO)c(Cc2ccccc2)c1CO
InChIInChI=1S/C27H31FN2O3/c1-30(2)16-6-15-27(32,22-10-12-23(28)13-11-22)26-14-9-21(18-29-33)24(25(26)19-31)17-20-7-4-3-5-8-20/h3-5,7-14,18,31-33H,6,15-17,19H2,1-2H3
InChIKeyPXBRTVUGEKKDMN-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.29
Rot. Bonds10

About 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol

1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (PubChem CID 87868258) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
PubChem CID87868258
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C=NO)c(Cc2ccccc2)c1CO
InChIInChI=1S/C27H31FN2O3/c1-30(2)16-6-15-27(32,22-10-12-23(28)13-11-22)26-14-9-21(18-29-33)24(25(26)19-31)17-20-7-4-3-5-8-20/h3-5,7-14,18,31-33H,6,15-17,19H2,1-2H3
InChIKeyPXBRTVUGEKKDMN-UHFFFAOYSA-N
XLogP4.29
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (CID 87868258) is 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C=NO)c(Cc2ccccc2)c1CO.
What is the InChIKey of 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is PXBRTVUGEKKDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-30(2)16-6-15-27(32,22-10-12-23(28)13-11-22)26-14-9-21(18-29-33)24(25(26)19-31)17-20-7-4-3-5-8-20/h3-5,7-14,18,31-33H,6,15-17,19H2,1-2H3.
What are the key properties of 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 450.55 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-4-(hydroxyiminomethyl)-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 87868258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).