CID 91473712

C24H23F3N4O3 — CID 91473712

IUPAC—
SMILESC=C(C#N)C=C(C(=C)C(F)(F)F)c1ccc2c(c1)C1(CC3(CCCOC3)O2)N=C(N)N(C)C1=O
InChIInChI=1S/C24H23F3N4O3/c1-14(11-28)9-17(15(2)24(25,26)27)16-5-6-19-18(10-16)23(20(32)31(3)21(29)30-23)12-22(34-19)7-4-8-33-13-22/h5-6,9-10H,1-2,4,7-8,12-13H2,3H3,(H2,29,30)
InChIKeyAELNJYZKBSGLSW-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.58
Rot. Bonds3

About CID 91473712

CID 91473712 (PubChem CID 91473712) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol.

Molecular Properties

Compound NameCID 91473712
PubChem CID91473712
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name—
SMILESC=C(C#N)C=C(C(=C)C(F)(F)F)c1ccc2c(c1)C1(CC3(CCCOC3)O2)N=C(N)N(C)C1=O
InChIInChI=1S/C24H23F3N4O3/c1-14(11-28)9-17(15(2)24(25,26)27)16-5-6-19-18(10-16)23(20(32)31(3)21(29)30-23)12-22(34-19)7-4-8-33-13-22/h5-6,9-10H,1-2,4,7-8,12-13H2,3H3,(H2,29,30)
InChIKeyAELNJYZKBSGLSW-UHFFFAOYSA-N
XLogP3.58
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91473712?
The IUPAC name of CID 91473712 (CID 91473712) is not available.
What is the SMILES notation for CID 91473712?
The canonical SMILES for CID 91473712 is C=C(C#N)C=C(C(=C)C(F)(F)F)c1ccc2c(c1)C1(CC3(CCCOC3)O2)N=C(N)N(C)C1=O.
What is the InChIKey of CID 91473712?
The InChIKey is AELNJYZKBSGLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14(11-28)9-17(15(2)24(25,26)27)16-5-6-19-18(10-16)23(20(32)31(3)21(29)30-23)12-22(34-19)7-4-8-33-13-22/h5-6,9-10H,1-2,4,7-8,12-13H2,3H3,(H2,29,30).
What are the key properties of CID 91473712?
CID 91473712 has a molecular weight of 472.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91473712 is sourced from PubChem (CID 91473712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).