CID 59076923

C21H22FO2 — CID 59076923

IUPAC—
SMILESC[C]1CCC(c2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)CC1
InChIInChI=1S/C21H22FO2/c1-14-3-6-16(7-4-14)17-8-10-18(11-9-17)21(23)24-19-12-5-15(2)20(22)13-19/h5,8-13,16H,3-4,6-7H2,1-2H3
InChIKeyZANTWQLLTILUKO-UHFFFAOYSA-N
MW325.40 g/mol
LogP5.61
Rot. Bonds3

About CID 59076923

CID 59076923 (PubChem CID 59076923) has the molecular formula C21H22FO2 and a molecular weight of 325.40 g/mol.

Molecular Properties

Compound NameCID 59076923
PubChem CID59076923
Molecular FormulaC21H22FO2
Molecular Weight325.40 g/mol
Exact Mass325.16
IUPAC Name—
SMILESC[C]1CCC(c2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)CC1
InChIInChI=1S/C21H22FO2/c1-14-3-6-16(7-4-14)17-8-10-18(11-9-17)21(23)24-19-12-5-15(2)20(22)13-19/h5,8-13,16H,3-4,6-7H2,1-2H3
InChIKeyZANTWQLLTILUKO-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59076923?
The IUPAC name of CID 59076923 (CID 59076923) is not available.
What is the SMILES notation for CID 59076923?
The canonical SMILES for CID 59076923 is C[C]1CCC(c2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)CC1.
What is the InChIKey of CID 59076923?
The InChIKey is ZANTWQLLTILUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FO2/c1-14-3-6-16(7-4-14)17-8-10-18(11-9-17)21(23)24-19-12-5-15(2)20(22)13-19/h5,8-13,16H,3-4,6-7H2,1-2H3.
What are the key properties of CID 59076923?
CID 59076923 has a molecular weight of 325.40 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59076923 is sourced from PubChem (CID 59076923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).