1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one

C24H33NO3 — CID 11501860

IUPAC1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2ccc(CCCCCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C24H33NO3/c1-2-6-23(28)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-4-3-5-16-24(25,17-26)18-27/h8-15,26-27H,2-7,16-18,25H2,1H3
InChIKeyBFIHPGXQQDWQMC-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.12
Rot. Bonds12

About 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one

1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one (PubChem CID 11501860) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one
PubChem CID11501860
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2ccc(CCCCCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C24H33NO3/c1-2-6-23(28)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-4-3-5-16-24(25,17-26)18-27/h8-15,26-27H,2-7,16-18,25H2,1H3
InChIKeyBFIHPGXQQDWQMC-UHFFFAOYSA-N
XLogP4.12
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one?
The IUPAC name of 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one (CID 11501860) is 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one is CCCC(=O)c1ccc(-c2ccc(CCCCCC(N)(CO)CO)cc2)cc1.
What is the InChIKey of 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one?
The InChIKey is BFIHPGXQQDWQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-2-6-23(28)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-4-3-5-16-24(25,17-26)18-27/h8-15,26-27H,2-7,16-18,25H2,1H3.
What are the key properties of 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one?
1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one has a molecular weight of 383.53 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one is sourced from PubChem (CID 11501860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).