[[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid

C32H28F2N3O7P — CID 70009413

IUPAC[[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(-n3nnc4ccccc43)c2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C32H28F2N3O7P/c1-43-30(38)23-10-7-20(8-11-23)17-25(22-12-14-24(15-13-22)31(39)44-2)18-21-9-16-26(32(33,34)45(40,41)42)29(19-21)37-28-6-4-3-5-27(28)35-36-37/h3-16,19,25H,17-18H2,1-2H3,(H2,40,41,42)
InChIKeyUHJWIVQPXAUROY-UHFFFAOYSA-N
MW635.56 g/mol
LogP5.79
Rot. Bonds10

About [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid

[[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 70009413) has the molecular formula C32H28F2N3O7P and a molecular weight of 635.56 g/mol. Its IUPAC name is [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID70009413
Molecular FormulaC32H28F2N3O7P
Molecular Weight635.56 g/mol
Exact Mass635.16
IUPAC Name[[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(-n3nnc4ccccc43)c2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C32H28F2N3O7P/c1-43-30(38)23-10-7-20(8-11-23)17-25(22-12-14-24(15-13-22)31(39)44-2)18-21-9-16-26(32(33,34)45(40,41)42)29(19-21)37-28-6-4-3-5-27(28)35-36-37/h3-16,19,25H,17-18H2,1-2H3,(H2,40,41,42)
InChIKeyUHJWIVQPXAUROY-UHFFFAOYSA-N
XLogP5.79
TPSA140.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid (CID 70009413) is [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(-n3nnc4ccccc43)c2)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is UHJWIVQPXAUROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N3O7P/c1-43-30(38)23-10-7-20(8-11-23)17-25(22-12-14-24(15-13-22)31(39)44-2)18-21-9-16-26(32(33,34)45(40,41)42)29(19-21)37-28-6-4-3-5-27(28)35-36-37/h3-16,19,25H,17-18H2,1-2H3,(H2,40,41,42).
What are the key properties of [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 635.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(benzotriazol-1-yl)-4-[2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 70009413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).