heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate

C27H43FO3S — CID 59265499

IUPACheptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
SMILESCCCCCCCOC(=O)C1CCC(CCCSc2ccc(OCCCC)c(F)c2)CC1
InChIInChI=1S/C27H43FO3S/c1-3-5-7-8-9-19-31-27(29)23-14-12-22(13-15-23)11-10-20-32-24-16-17-26(25(28)21-24)30-18-6-4-2/h16-17,21-23H,3-15,18-20H2,1-2H3
InChIKeyPNUNMHRBFWKOGA-UHFFFAOYSA-N
MW466.70 g/mol
LogP8.20
Rot. Bonds16

About heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate

heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate (PubChem CID 59265499) has the molecular formula C27H43FO3S and a molecular weight of 466.70 g/mol. Its IUPAC name is heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameheptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
PubChem CID59265499
Molecular FormulaC27H43FO3S
Molecular Weight466.70 g/mol
Exact Mass466.29
IUPAC Nameheptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
SMILESCCCCCCCOC(=O)C1CCC(CCCSc2ccc(OCCCC)c(F)c2)CC1
InChIInChI=1S/C27H43FO3S/c1-3-5-7-8-9-19-31-27(29)23-14-12-22(13-15-23)11-10-20-32-24-16-17-26(25(28)21-24)30-18-6-4-2/h16-17,21-23H,3-15,18-20H2,1-2H3
InChIKeyPNUNMHRBFWKOGA-UHFFFAOYSA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The IUPAC name of heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate (CID 59265499) is heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The canonical SMILES for heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate is CCCCCCCOC(=O)C1CCC(CCCSc2ccc(OCCCC)c(F)c2)CC1.
What is the InChIKey of heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The InChIKey is PNUNMHRBFWKOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FO3S/c1-3-5-7-8-9-19-31-27(29)23-14-12-22(13-15-23)11-10-20-32-24-16-17-26(25(28)21-24)30-18-6-4-2/h16-17,21-23H,3-15,18-20H2,1-2H3.
What are the key properties of heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate has a molecular weight of 466.70 g/mol, XLogP of 8.20, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59265499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).