3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid

C30H34F2NO3P — CID 75201312

IUPAC3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid
SMILESCCc1cc(C=C=C(Cc2ccc(C)c(C)c2)c2cc(F)cc(F)c2)ccc1CNCCCP(=O)(O)O
InChIInChI=1S/C30H34F2NO3P/c1-4-25-15-23(9-11-27(25)20-33-12-5-13-37(34,35)36)8-10-26(28-17-29(31)19-30(32)18-28)16-24-7-6-21(2)22(3)14-24/h6-9,11,14-15,17-19,33H,4-5,12-13,16,20H2,1-3H3,(H2,34,35,36)
InChIKeySKWJLHZRIGBSMX-UHFFFAOYSA-N
MW525.58 g/mol
LogP6.74
Rot. Bonds11

About 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid

3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid (PubChem CID 75201312) has the molecular formula C30H34F2NO3P and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid
PubChem CID75201312
Molecular FormulaC30H34F2NO3P
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Name3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid
SMILESCCc1cc(C=C=C(Cc2ccc(C)c(C)c2)c2cc(F)cc(F)c2)ccc1CNCCCP(=O)(O)O
InChIInChI=1S/C30H34F2NO3P/c1-4-25-15-23(9-11-27(25)20-33-12-5-13-37(34,35)36)8-10-26(28-17-29(31)19-30(32)18-28)16-24-7-6-21(2)22(3)14-24/h6-9,11,14-15,17-19,33H,4-5,12-13,16,20H2,1-3H3,(H2,34,35,36)
InChIKeySKWJLHZRIGBSMX-UHFFFAOYSA-N
XLogP6.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid (CID 75201312) is 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid is CCc1cc(C=C=C(Cc2ccc(C)c(C)c2)c2cc(F)cc(F)c2)ccc1CNCCCP(=O)(O)O.
What is the InChIKey of 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid?
The InChIKey is SKWJLHZRIGBSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2NO3P/c1-4-25-15-23(9-11-27(25)20-33-12-5-13-37(34,35)36)8-10-26(28-17-29(31)19-30(32)18-28)16-24-7-6-21(2)22(3)14-24/h6-9,11,14-15,17-19,33H,4-5,12-13,16,20H2,1-3H3,(H2,34,35,36).
What are the key properties of 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid?
3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid has a molecular weight of 525.58 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 75201312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).