CID 122391172

C35H24F2O5 — CID 122391172

IUPAC—
SMILESO=C1c2ccccc2C(=O)C12C[C@H](CO)[C@@H](c1ccc(F)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C35H24F2O5/c36-22-13-9-19(10-14-22)28-21(18-38)17-34(30(39)24-5-1-2-6-25(24)31(34)40)29(20-11-15-23(37)16-12-20)35(28)32(41)26-7-3-4-8-27(26)33(35)42/h1-16,21,28-29,38H,17-18H2/t21-,28-,29+/m1/s1
InChIKeyWWLNBAQNWUSJGS-UEFPSYNTSA-N
MW562.57 g/mol
LogP5.98
Rot. Bonds3

About CID 122391172

CID 122391172 (PubChem CID 122391172) has the molecular formula C35H24F2O5 and a molecular weight of 562.57 g/mol.

Molecular Properties

Compound NameCID 122391172
PubChem CID122391172
Molecular FormulaC35H24F2O5
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)C12C[C@H](CO)[C@@H](c1ccc(F)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C35H24F2O5/c36-22-13-9-19(10-14-22)28-21(18-38)17-34(30(39)24-5-1-2-6-25(24)31(34)40)29(20-11-15-23(37)16-12-20)35(28)32(41)26-7-3-4-8-27(26)33(35)42/h1-16,21,28-29,38H,17-18H2/t21-,28-,29+/m1/s1
InChIKeyWWLNBAQNWUSJGS-UEFPSYNTSA-N
XLogP5.98
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
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 122391172?
The IUPAC name of CID 122391172 (CID 122391172) is not available.
What is the SMILES notation for CID 122391172?
The canonical SMILES for CID 122391172 is O=C1c2ccccc2C(=O)C12C[C@H](CO)[C@@H](c1ccc(F)cc1)C1(C(=O)c3ccccc3C1=O)[C@H]2c1ccc(F)cc1.
What is the InChIKey of CID 122391172?
The InChIKey is WWLNBAQNWUSJGS-UEFPSYNTSA-N. The full InChI is InChI=1S/C35H24F2O5/c36-22-13-9-19(10-14-22)28-21(18-38)17-34(30(39)24-5-1-2-6-25(24)31(34)40)29(20-11-15-23(37)16-12-20)35(28)32(41)26-7-3-4-8-27(26)33(35)42/h1-16,21,28-29,38H,17-18H2/t21-,28-,29+/m1/s1.
What are the key properties of CID 122391172?
CID 122391172 has a molecular weight of 562.57 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122391172 is sourced from PubChem (CID 122391172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).