[3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate

C24H20FNO12 — CID 59350371

IUPAC[3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
SMILESO=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1ccc(F)cc1
InChIInChI=1S/C24H20FNO12/c25-13-1-3-14(4-2-13)38-24(35)26-9-15(37-23(34)12-7-18(29)21(32)19(30)8-12)10-36-22(33)11-5-16(27)20(31)17(28)6-11/h1-8,15,27-32H,9-10H2,(H,26,35)
InChIKeyCDAMPTFLPBCPSL-UHFFFAOYSA-N
MW533.42 g/mol
LogP2.23
Rot. Bonds8

About [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate

[3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate (PubChem CID 59350371) has the molecular formula C24H20FNO12 and a molecular weight of 533.42 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
PubChem CID59350371
Molecular FormulaC24H20FNO12
Molecular Weight533.42 g/mol
Exact Mass533.10
IUPAC Name[3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
SMILESO=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1ccc(F)cc1
InChIInChI=1S/C24H20FNO12/c25-13-1-3-14(4-2-13)38-24(35)26-9-15(37-23(34)12-7-18(29)21(32)19(30)8-12)10-36-22(33)11-5-16(27)20(31)17(28)6-11/h1-8,15,27-32H,9-10H2,(H,26,35)
InChIKeyCDAMPTFLPBCPSL-UHFFFAOYSA-N
XLogP2.23
TPSA212.31 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 52.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate (CID 59350371) is [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate is O=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1ccc(F)cc1.
What is the InChIKey of [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The InChIKey is CDAMPTFLPBCPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO12/c25-13-1-3-14(4-2-13)38-24(35)26-9-15(37-23(34)12-7-18(29)21(32)19(30)8-12)10-36-22(33)11-5-16(27)20(31)17(28)6-11/h1-8,15,27-32H,9-10H2,(H,26,35).
What are the key properties of [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
[3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate has a molecular weight of 533.42 g/mol, XLogP of 2.23, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 59350371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).