3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid

C29H37ClNO3PS — CID 71664646

IUPAC3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(CCCSc2ccc(CNCCCP(=O)(O)O)cc2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C29H37ClNO3PS/c1-22-9-10-25(18-23(22)2)19-26(27-6-3-8-28(30)20-27)7-4-17-36-29-13-11-24(12-14-29)21-31-15-5-16-35(32,33)34/h3,6,8-14,18,20,26,31H,4-5,7,15-17,19,21H2,1-2H3,(H2,32,33,34)
InChIKeyHPFWBDIEYOHZTC-UHFFFAOYSA-N
MW546.11 g/mol
LogP7.51
Rot. Bonds14

About 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid

3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid (PubChem CID 71664646) has the molecular formula C29H37ClNO3PS and a molecular weight of 546.11 g/mol. Its IUPAC name is 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
PubChem CID71664646
Molecular FormulaC29H37ClNO3PS
Molecular Weight546.11 g/mol
Exact Mass545.19
IUPAC Name3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(CCCSc2ccc(CNCCCP(=O)(O)O)cc2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C29H37ClNO3PS/c1-22-9-10-25(18-23(22)2)19-26(27-6-3-8-28(30)20-27)7-4-17-36-29-13-11-24(12-14-29)21-31-15-5-16-35(32,33)34/h3,6,8-14,18,20,26,31H,4-5,7,15-17,19,21H2,1-2H3,(H2,32,33,34)
InChIKeyHPFWBDIEYOHZTC-UHFFFAOYSA-N
XLogP7.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 57.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid (CID 71664646) is 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid is Cc1ccc(CC(CCCSc2ccc(CNCCCP(=O)(O)O)cc2)c2cccc(Cl)c2)cc1C.
What is the InChIKey of 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The InChIKey is HPFWBDIEYOHZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClNO3PS/c1-22-9-10-25(18-23(22)2)19-26(27-6-3-8-28(30)20-27)7-4-17-36-29-13-11-24(12-14-29)21-31-15-5-16-35(32,33)34/h3,6,8-14,18,20,26,31H,4-5,7,15-17,19,21H2,1-2H3,(H2,32,33,34).
What are the key properties of 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid?
3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid has a molecular weight of 546.11 g/mol, XLogP of 7.51, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71664646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).