3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid

C28H34F2NO4P — CID 118077919

IUPAC3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(C(CCCOc2ccc(CNCCCP(=O)(O)O)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C28H34F2NO4P/c1-20-6-9-23(15-21(20)2)28(24-16-25(29)18-26(30)17-24)5-3-13-35-27-10-7-22(8-11-27)19-31-12-4-14-36(32,33)34/h6-11,15-18,28,31H,3-5,12-14,19H2,1-2H3,(H2,32,33,34)
InChIKeyWLYRMXBQJMQYDQ-UHFFFAOYSA-N
MW517.55 g/mol
LogP6.23
Rot. Bonds13

About 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid

3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid (PubChem CID 118077919) has the molecular formula C28H34F2NO4P and a molecular weight of 517.55 g/mol. Its IUPAC name is 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid
PubChem CID118077919
Molecular FormulaC28H34F2NO4P
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(C(CCCOc2ccc(CNCCCP(=O)(O)O)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C28H34F2NO4P/c1-20-6-9-23(15-21(20)2)28(24-16-25(29)18-26(30)17-24)5-3-13-35-27-10-7-22(8-11-27)19-31-12-4-14-36(32,33)34/h6-11,15-18,28,31H,3-5,12-14,19H2,1-2H3,(H2,32,33,34)
InChIKeyWLYRMXBQJMQYDQ-UHFFFAOYSA-N
XLogP6.23
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid
CID 123241409
2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
CID 102535651
1-[4-[2-(3,5-difluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62784164
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine
CID 144844810
3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
CID 10287092
3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid
CID 125469233
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 67778550
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014
3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
CID 54670382
1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 118142620

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid (CID 118077919) is 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid is Cc1ccc(C(CCCOc2ccc(CNCCCP(=O)(O)O)cc2)c2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid?
The InChIKey is WLYRMXBQJMQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2NO4P/c1-20-6-9-23(15-21(20)2)28(24-16-25(29)18-26(30)17-24)5-3-13-35-27-10-7-22(8-11-27)19-31-12-4-14-36(32,33)34/h6-11,15-18,28,31H,3-5,12-14,19H2,1-2H3,(H2,32,33,34).
What are the key properties of 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid?
3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid has a molecular weight of 517.55 g/mol, XLogP of 6.23, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 118077919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).