[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate

C28H27FN2O8 — CID 24860573

IUPAC[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
SMILESCOCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)OC2CNCC2NC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H27FN2O8/c1-36-15-38-21-11-12-22(37-2)25(29)24(21)26(33)16-3-5-18(6-4-16)28(35)39-23-14-30-13-20(23)31-27(34)17-7-9-19(32)10-8-17/h3-12,20,23,30,32H,13-15H2,1-2H3,(H,31,34)
InChIKeyJDMFFUHAMXDEFP-UHFFFAOYSA-N
MW538.53 g/mol
LogP2.68
Rot. Bonds10

About [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate

[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate (PubChem CID 24860573) has the molecular formula C28H27FN2O8 and a molecular weight of 538.53 g/mol. Its IUPAC name is [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate.

Molecular Properties

Compound Name[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
PubChem CID24860573
Molecular FormulaC28H27FN2O8
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
SMILESCOCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)OC2CNCC2NC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H27FN2O8/c1-36-15-38-21-11-12-22(37-2)25(29)24(21)26(33)16-3-5-18(6-4-16)28(35)39-23-14-30-13-20(23)31-27(34)17-7-9-19(32)10-8-17/h3-12,20,23,30,32H,13-15H2,1-2H3,(H,31,34)
InChIKeyJDMFFUHAMXDEFP-UHFFFAOYSA-N
XLogP2.68
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?
The IUPAC name of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate (CID 24860573) is [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate.
What is the SMILES notation for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?
The canonical SMILES for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate is COCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)OC2CNCC2NC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?
The InChIKey is JDMFFUHAMXDEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O8/c1-36-15-38-21-11-12-22(37-2)25(29)24(21)26(33)16-3-5-18(6-4-16)28(35)39-23-14-30-13-20(23)31-27(34)17-7-9-19(32)10-8-17/h3-12,20,23,30,32H,13-15H2,1-2H3,(H,31,34).
What are the key properties of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate has a molecular weight of 538.53 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate is sourced from PubChem (CID 24860573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).