CID 169252594

C26H28FIN5O3- — CID 169252594

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCC/C(C)=C\CCNc1cnccc1-2
InChIInChI=1S/C26H28FIN5O3/c1-15-5-4-10-30-20-14-29-11-8-16(20)22-24(32-19-7-3-6-17(27)25(19)35-2)21-23(33-22)18(13-31-26(21)34)28-36-12-9-15/h3,5-8,11,14,18,30,32-33H,4,9-10,12-13H2,1-2H3,(H,31,34)/q-1/b15-5-
InChIKeyDTXTZGZAUXDPLT-WCSRMQSCSA-N
MW604.44 g/mol
LogP1.93
Rot. Bonds3

About CID 169252594

CID 169252594 (PubChem CID 169252594) has the molecular formula C26H28FIN5O3- and a molecular weight of 604.44 g/mol.

Molecular Properties

Compound NameCID 169252594
PubChem CID169252594
Molecular FormulaC26H28FIN5O3-
Molecular Weight604.44 g/mol
Exact Mass604.12
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCC/C(C)=C\CCNc1cnccc1-2
InChIInChI=1S/C26H28FIN5O3/c1-15-5-4-10-30-20-14-29-11-8-16(20)22-24(32-19-7-3-6-17(27)25(19)35-2)21-23(33-22)18(13-31-26(21)34)28-36-12-9-15/h3,5-8,11,14,18,30,32-33H,4,9-10,12-13H2,1-2H3,(H,31,34)/q-1/b15-5-
InChIKeyDTXTZGZAUXDPLT-WCSRMQSCSA-N
XLogP1.93
TPSA100.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.44
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 169253266
CID 169253266
CID 169253162
CID 169253162
CID 169253261
CID 169253261
CID 169252920
CID 169252920
CID 169252584
CID 169252584
CID 169252760
CID 169252760
CID 169252494
CID 169252494
CID 169252962
CID 169252962
CID 169253169
CID 169253169
CID 169253074
CID 169253074
CID 169253259
CID 169253259
CID 169253061
CID 169253061

Frequently Asked Questions

What is the IUPAC name of CID 169252594?
The IUPAC name of CID 169252594 (CID 169252594) is not available.
What is the SMILES notation for CID 169252594?
The canonical SMILES for CID 169252594 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3[I-]OCC/C(C)=C\CCNc1cnccc1-2.
What is the InChIKey of CID 169252594?
The InChIKey is DTXTZGZAUXDPLT-WCSRMQSCSA-N. The full InChI is InChI=1S/C26H28FIN5O3/c1-15-5-4-10-30-20-14-29-11-8-16(20)22-24(32-19-7-3-6-17(27)25(19)35-2)21-23(33-22)18(13-31-26(21)34)28-36-12-9-15/h3,5-8,11,14,18,30,32-33H,4,9-10,12-13H2,1-2H3,(H,31,34)/q-1/b15-5-.
What are the key properties of CID 169252594?
CID 169252594 has a molecular weight of 604.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252594 is sourced from PubChem (CID 169252594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).