CID 1023239

C32H18BrFO5 — CID 1023239

IUPAC—
SMILESO=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C32H18BrFO5/c33-19-13-9-17(10-14-19)25-31(26(35)21-5-1-2-6-22(21)27(31)36)30(18-11-15-20(34)16-12-18)39-32(25)28(37)23-7-3-4-8-24(23)29(32)38/h1-16,25,30H/t25-,30-/m0/s1
InChIKeyGKIXGOUMZKRZJB-QCDSWUKFSA-N
MW581.39 g/mol
LogP6.33
Rot. Bonds2

About CID 1023239

CID 1023239 (PubChem CID 1023239) has the molecular formula C32H18BrFO5 and a molecular weight of 581.39 g/mol.

Molecular Properties

Compound NameCID 1023239
PubChem CID1023239
Molecular FormulaC32H18BrFO5
Molecular Weight581.39 g/mol
Exact Mass580.03
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C32H18BrFO5/c33-19-13-9-17(10-14-19)25-31(26(35)21-5-1-2-6-22(21)27(31)36)30(18-11-15-20(34)16-12-18)39-32(25)28(37)23-7-3-4-8-24(23)29(32)38/h1-16,25,30H/t25-,30-/m0/s1
InChIKeyGKIXGOUMZKRZJB-QCDSWUKFSA-N
XLogP6.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.39
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 1023239?
The IUPAC name of CID 1023239 (CID 1023239) is not available.
What is the SMILES notation for CID 1023239?
The canonical SMILES for CID 1023239 is O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(Br)cc1.
What is the InChIKey of CID 1023239?
The InChIKey is GKIXGOUMZKRZJB-QCDSWUKFSA-N. The full InChI is InChI=1S/C32H18BrFO5/c33-19-13-9-17(10-14-19)25-31(26(35)21-5-1-2-6-22(21)27(31)36)30(18-11-15-20(34)16-12-18)39-32(25)28(37)23-7-3-4-8-24(23)29(32)38/h1-16,25,30H/t25-,30-/m0/s1.
What are the key properties of CID 1023239?
CID 1023239 has a molecular weight of 581.39 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 1023239 is sourced from PubChem (CID 1023239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).