CID 89378295

C21H21BBrO4 — CID 89378295

IUPAC—
SMILESC[B]c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H21BBrO4/c1-22-16-6-10-18(11-7-16)26-20(24)14-2-4-15(5-3-14)21(25)27-19-12-8-17(23)9-13-19/h6-15H,2-5H2,1H3
InChIKeyUCWGLXJDRARJDN-UHFFFAOYSA-N
MW428.11 g/mol
LogP4.14
Rot. Bonds5

About CID 89378295

CID 89378295 (PubChem CID 89378295) has the molecular formula C21H21BBrO4 and a molecular weight of 428.11 g/mol.

Molecular Properties

Compound NameCID 89378295
PubChem CID89378295
Molecular FormulaC21H21BBrO4
Molecular Weight428.11 g/mol
Exact Mass427.07
IUPAC Name—
SMILESC[B]c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H21BBrO4/c1-22-16-6-10-18(11-7-16)26-20(24)14-2-4-15(5-3-14)21(25)27-19-12-8-17(23)9-13-19/h6-15H,2-5H2,1H3
InChIKeyUCWGLXJDRARJDN-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.11
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-bromophenyl) 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 40931882
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
(4-bromophenyl) cycloprop-2-ene-1-carboxylate
CID 175603214
[4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate
CID 175357791
bis(4-bromophenyl) cyclohexane-1,4-dicarboxylate;bis(4-chlorophenyl) cyclohexane-1,4-dicarboxylate;bis(4-ethylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylsulfanylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 161280167
[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
CID 163578474
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(3,4-dibromobenzoyl)phenyl] cyclopropanecarboxylate
CID 175144147
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480

Frequently Asked Questions

What is the IUPAC name of CID 89378295?
The IUPAC name of CID 89378295 (CID 89378295) is not available.
What is the SMILES notation for CID 89378295?
The canonical SMILES for CID 89378295 is C[B]c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of CID 89378295?
The InChIKey is UCWGLXJDRARJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BBrO4/c1-22-16-6-10-18(11-7-16)26-20(24)14-2-4-15(5-3-14)21(25)27-19-12-8-17(23)9-13-19/h6-15H,2-5H2,1H3.
What are the key properties of CID 89378295?
CID 89378295 has a molecular weight of 428.11 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89378295 is sourced from PubChem (CID 89378295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).