CID 1358426

C32H18ClFO5 — CID 1358426

IUPAC—
SMILESO=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C32H18ClFO5/c33-19-13-9-18(10-14-19)30-31(26(35)21-5-1-2-6-22(21)27(31)36)25(17-11-15-20(34)16-12-17)32(39-30)28(37)23-7-3-4-8-24(23)29(32)38/h1-16,25,30H/t25-,30+/m0/s1
InChIKeyWGWHLCIEQCXDFM-SETSBSEESA-N
MW536.94 g/mol
LogP6.22
Rot. Bonds2

About CID 1358426

CID 1358426 (PubChem CID 1358426) has the molecular formula C32H18ClFO5 and a molecular weight of 536.94 g/mol.

Molecular Properties

Compound NameCID 1358426
PubChem CID1358426
Molecular FormulaC32H18ClFO5
Molecular Weight536.94 g/mol
Exact Mass536.08
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C32H18ClFO5/c33-19-13-9-18(10-14-19)30-31(26(35)21-5-1-2-6-22(21)27(31)36)25(17-11-15-20(34)16-12-17)32(39-30)28(37)23-7-3-4-8-24(23)29(32)38/h1-16,25,30H/t25-,30+/m0/s1
InChIKeyWGWHLCIEQCXDFM-SETSBSEESA-N
XLogP6.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.94
LogP ≤ 56.22
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 1358426?
The IUPAC name of CID 1358426 (CID 1358426) is not available.
What is the SMILES notation for CID 1358426?
The canonical SMILES for CID 1358426 is O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1.
What is the InChIKey of CID 1358426?
The InChIKey is WGWHLCIEQCXDFM-SETSBSEESA-N. The full InChI is InChI=1S/C32H18ClFO5/c33-19-13-9-18(10-14-19)30-31(26(35)21-5-1-2-6-22(21)27(31)36)25(17-11-15-20(34)16-12-17)32(39-30)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 1358426?
CID 1358426 has a molecular weight of 536.94 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 1358426 is sourced from PubChem (CID 1358426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).