(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate

C20H21BrO3 — CID 22310284

IUPAC(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C20H21BrO3/c1-23-19-12-9-16(13-18(19)21)20(22)24-17-10-7-15(8-11-17)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3
InChIKeyBSOLTNOFCIIVPN-UHFFFAOYSA-N
MW389.29 g/mol
LogP5.72
Rot. Bonds4

About (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate

(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate (PubChem CID 22310284) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
PubChem CID22310284
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Name(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C20H21BrO3/c1-23-19-12-9-16(13-18(19)21)20(22)24-17-10-7-15(8-11-17)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3
InChIKeyBSOLTNOFCIIVPN-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126185466
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
CID 126565049
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate?
The IUPAC name of (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate (CID 22310284) is (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate?
The canonical SMILES for (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc1Br.
What is the InChIKey of (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate?
The InChIKey is BSOLTNOFCIIVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-23-19-12-9-16(13-18(19)21)20(22)24-17-10-7-15(8-11-17)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3.
What are the key properties of (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate?
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate has a molecular weight of 389.29 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 22310284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).