CID 89219624

C24H15BCl2FN3O3 — CID 89219624

IUPAC—
SMILES[B]c1c(O)c(C)cc(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1
InChIInChI=1S/C24H15BCl2FN3O3/c1-11-5-12(2)22(32)20(25)19(11)24-31-30-18(34-24)8-14-3-4-17(27)23(21(14)28)33-16-7-13(10-29)6-15(26)9-16/h3-7,9,32H,8H2,1-2H3
InChIKeyCRATXXSFBFCNBC-UHFFFAOYSA-N
MW494.12 g/mol
LogP5.55
Rot. Bonds5

About CID 89219624

CID 89219624 (PubChem CID 89219624) has the molecular formula C24H15BCl2FN3O3 and a molecular weight of 494.12 g/mol.

Molecular Properties

Compound NameCID 89219624
PubChem CID89219624
Molecular FormulaC24H15BCl2FN3O3
Molecular Weight494.12 g/mol
Exact Mass493.06
IUPAC Name—
SMILES[B]c1c(O)c(C)cc(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1
InChIInChI=1S/C24H15BCl2FN3O3/c1-11-5-12(2)22(32)20(25)19(11)24-31-30-18(34-24)8-14-3-4-17(27)23(21(14)28)33-16-7-13(10-29)6-15(26)9-16/h3-7,9,32H,8H2,1-2H3
InChIKeyCRATXXSFBFCNBC-UHFFFAOYSA-N
XLogP5.55
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.12
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25129004
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25151807
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 69175214
3-chloro-5-[6-chloro-3-[[5-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 163591325
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175705
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 87723641
3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153226
3-chloro-5-[6-chloro-3-[[5-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69174673
3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153018
3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175554
methyl 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 25152000

Frequently Asked Questions

What is the IUPAC name of CID 89219624?
The IUPAC name of CID 89219624 (CID 89219624) is not available.
What is the SMILES notation for CID 89219624?
The canonical SMILES for CID 89219624 is [B]c1c(O)c(C)cc(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1.
What is the InChIKey of CID 89219624?
The InChIKey is CRATXXSFBFCNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BCl2FN3O3/c1-11-5-12(2)22(32)20(25)19(11)24-31-30-18(34-24)8-14-3-4-17(27)23(21(14)28)33-16-7-13(10-29)6-15(26)9-16/h3-7,9,32H,8H2,1-2H3.
What are the key properties of CID 89219624?
CID 89219624 has a molecular weight of 494.12 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89219624 is sourced from PubChem (CID 89219624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).