CID 153394994

C25H20BCl2NO2 — CID 153394994

IUPAC—
SMILES[B]c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1
InChIInChI=1S/C25H20BCl2NO2/c1-15(2)25-20(24(29-31-25)23-21(27)4-3-5-22(23)28)14-30-19-12-8-17(9-13-19)16-6-10-18(26)11-7-16/h3-13,15H,14H2,1-2H3
InChIKeyZRVNNBMFXBTRLO-UHFFFAOYSA-N
MW448.16 g/mol
LogP6.81
Rot. Bonds6

About CID 153394994

CID 153394994 (PubChem CID 153394994) has the molecular formula C25H20BCl2NO2 and a molecular weight of 448.16 g/mol.

Molecular Properties

Compound NameCID 153394994
PubChem CID153394994
Molecular FormulaC25H20BCl2NO2
Molecular Weight448.16 g/mol
Exact Mass447.10
IUPAC Name—
SMILES[B]c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1
InChIInChI=1S/C25H20BCl2NO2/c1-15(2)25-20(24(29-31-25)23-21(27)4-3-5-22(23)28)14-30-19-12-8-17(9-13-19)16-6-10-18(26)11-7-16/h3-13,15H,14H2,1-2H3
InChIKeyZRVNNBMFXBTRLO-UHFFFAOYSA-N
XLogP6.81
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.16
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane
CID 145391971
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
[3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]phenyl]methanamine
CID 25165954
methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
CID 69143691
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane
CID 145391959
methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 156757057
6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylpyridin-3-amine
CID 67286881
methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate
CID 58755325
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 58755323

Frequently Asked Questions

What is the IUPAC name of CID 153394994?
The IUPAC name of CID 153394994 (CID 153394994) is not available.
What is the SMILES notation for CID 153394994?
The canonical SMILES for CID 153394994 is [B]c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1.
What is the InChIKey of CID 153394994?
The InChIKey is ZRVNNBMFXBTRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BCl2NO2/c1-15(2)25-20(24(29-31-25)23-21(27)4-3-5-22(23)28)14-30-19-12-8-17(9-13-19)16-6-10-18(26)11-7-16/h3-13,15H,14H2,1-2H3.
What are the key properties of CID 153394994?
CID 153394994 has a molecular weight of 448.16 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153394994 is sourced from PubChem (CID 153394994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).