3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid

C39H34F2N3O8P — CID 10147011

IUPAC3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(=O)O)cc(-c2ccc(COC(=O)C(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIInChI=1S/C39H34F2N3O8P/c1-25(2)52-33-21-29(20-30(22-33)36(45)46)28-16-12-27(13-17-28)24-51-37(47)38(31-8-4-3-5-9-31,44-35-11-7-6-10-34(35)42-43-44)23-26-14-18-32(19-15-26)39(40,41)53(48,49)50/h3-22,25H,23-24H2,1-2H3,(H,45,46)(H2,48,49,50)
InChIKeyYNQUUIAAJQKMOK-UHFFFAOYSA-N
MW741.68 g/mol
LogP7.54
Rot. Bonds13

About 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid

3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid (PubChem CID 10147011) has the molecular formula C39H34F2N3O8P and a molecular weight of 741.68 g/mol. Its IUPAC name is 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid
PubChem CID10147011
Molecular FormulaC39H34F2N3O8P
Molecular Weight741.68 g/mol
Exact Mass741.21
IUPAC Name3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(=O)O)cc(-c2ccc(COC(=O)C(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIInChI=1S/C39H34F2N3O8P/c1-25(2)52-33-21-29(20-30(22-33)36(45)46)28-16-12-27(13-17-28)24-51-37(47)38(31-8-4-3-5-9-31,44-35-11-7-6-10-34(35)42-43-44)23-26-14-18-32(19-15-26)39(40,41)53(48,49)50/h3-22,25H,23-24H2,1-2H3,(H,45,46)(H2,48,49,50)
InChIKeyYNQUUIAAJQKMOK-UHFFFAOYSA-N
XLogP7.54
TPSA161.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.68
LogP ≤ 57.54
H-Bond Donors ≤ 53
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 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid (CID 10147011) is 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid is CC(C)Oc1cc(C(=O)O)cc(-c2ccc(COC(=O)C(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1.
What is the InChIKey of 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid?
The InChIKey is YNQUUIAAJQKMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N3O8P/c1-25(2)52-33-21-29(20-30(22-33)36(45)46)28-16-12-27(13-17-28)24-51-37(47)38(31-8-4-3-5-9-31,44-35-11-7-6-10-34(35)42-43-44)23-26-14-18-32(19-15-26)39(40,41)53(48,49)50/h3-22,25H,23-24H2,1-2H3,(H,45,46)(H2,48,49,50).
What are the key properties of 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid?
3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid has a molecular weight of 741.68 g/mol, XLogP of 7.54, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropanoyl]oxymethyl]phenyl]-5-propan-2-yloxybenzoic acid is sourced from PubChem (CID 10147011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).