[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate

C20H23BrO3 — CID 4019592

IUPAC[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C20H23BrO3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)23-20(22)18-12-13-19(21)24-18/h8-15H,2-7H2,1H3
InChIKeyIMBLZQAQVIOCHK-UHFFFAOYSA-N
MW391.31 g/mol
LogP6.34
Rot. Bonds5

About [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate

[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate (PubChem CID 4019592) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate
PubChem CID4019592
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C20H23BrO3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)23-20(22)18-12-13-19(21)24-18/h8-15H,2-7H2,1H3
InChIKeyIMBLZQAQVIOCHK-UHFFFAOYSA-N
XLogP6.34
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 56.34
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-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
carbamic acid;1-ethyl-4-(4-propylcyclohexyl)benzene
CID 70401958
[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
CID 70521539
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
CID 3104664
[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate
CID 3093773
[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
CID 3093777

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate (CID 4019592) is [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate is CCCC1CCC(c2ccc(OC(=O)c3ccc(Br)o3)cc2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate?
The InChIKey is IMBLZQAQVIOCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)23-20(22)18-12-13-19(21)24-18/h8-15H,2-7H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate?
[4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4019592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).