CID 135503775

C22H16F2N2NaO2 — CID 135503775

IUPAC—
SMILESO=c1c2cc(F)ccc2nc(-c2ccccc2O)n1CCc1cccc(F)c1.[Na]
InChIInChI=1S/C22H16F2N2O2.Na/c23-15-5-3-4-14(12-15)10-11-26-21(17-6-1-2-7-20(17)27)25-19-9-8-16(24)13-18(19)22(26)28;/h1-9,12-13,27H,10-11H2;
InChIKeyVLDSQVGZZYOCIV-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.91
Rot. Bonds4

About CID 135503775

CID 135503775 (PubChem CID 135503775) has the molecular formula C22H16F2N2NaO2 and a molecular weight of 401.37 g/mol.

Molecular Properties

Compound NameCID 135503775
PubChem CID135503775
Molecular FormulaC22H16F2N2NaO2
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name—
SMILESO=c1c2cc(F)ccc2nc(-c2ccccc2O)n1CCc1cccc(F)c1.[Na]
InChIInChI=1S/C22H16F2N2O2.Na/c23-15-5-3-4-14(12-15)10-11-26-21(17-6-1-2-7-20(17)27)25-19-9-8-16(24)13-18(19)22(26)28;/h1-9,12-13,27H,10-11H2;
InChIKeyVLDSQVGZZYOCIV-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 135503775?
The IUPAC name of CID 135503775 (CID 135503775) is not available.
What is the SMILES notation for CID 135503775?
The canonical SMILES for CID 135503775 is O=c1c2cc(F)ccc2nc(-c2ccccc2O)n1CCc1cccc(F)c1.[Na].
What is the InChIKey of CID 135503775?
The InChIKey is VLDSQVGZZYOCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O2.Na/c23-15-5-3-4-14(12-15)10-11-26-21(17-6-1-2-7-20(17)27)25-19-9-8-16(24)13-18(19)22(26)28;/h1-9,12-13,27H,10-11H2;.
What are the key properties of CID 135503775?
CID 135503775 has a molecular weight of 401.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135503775 is sourced from PubChem (CID 135503775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).