4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol

C27H31FN2O3 — CID 87868257

IUPAC4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C=N\OCc2ccccc2)cc1CO
InChIInChI=1S/C27H31FN2O3/c1-30(2)16-6-15-27(32,24-10-12-25(28)13-11-24)26-14-9-22(17-23(26)19-31)18-29-33-20-21-7-4-3-5-8-21/h3-5,7-14,17-18,31-32H,6,15-16,19-20H2,1-2H3/b29-18-
InChIKeyKEEXQDLFNVUTBZ-MIXAMLLLSA-N
MW450.55 g/mol
LogP4.45
Rot. Bonds11

About 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol

4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol (PubChem CID 87868257) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol
PubChem CID87868257
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C=N\OCc2ccccc2)cc1CO
InChIInChI=1S/C27H31FN2O3/c1-30(2)16-6-15-27(32,24-10-12-25(28)13-11-24)26-14-9-22(17-23(26)19-31)18-29-33-20-21-7-4-3-5-8-21/h3-5,7-14,17-18,31-32H,6,15-16,19-20H2,1-2H3/b29-18-
InChIKeyKEEXQDLFNVUTBZ-MIXAMLLLSA-N
XLogP4.45
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol?
The IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol (CID 87868257) is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol.
What is the SMILES notation for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol?
The canonical SMILES for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C=N\OCc2ccccc2)cc1CO.
What is the InChIKey of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol?
The InChIKey is KEEXQDLFNVUTBZ-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-30(2)16-6-15-27(32,24-10-12-25(28)13-11-24)26-14-9-22(17-23(26)19-31)18-29-33-20-21-7-4-3-5-8-21/h3-5,7-14,17-18,31-32H,6,15-16,19-20H2,1-2H3/b29-18-.
What are the key properties of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol?
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol has a molecular weight of 450.55 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-[(Z)-phenylmethoxyiminomethyl]phenyl]butan-1-ol is sourced from PubChem (CID 87868257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).