(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate

C18H21F3O3 — CID 118316588

IUPAC(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate
SMILESCC/C(F)=C/C1CCC(C(=O)Oc2ccc(OC)c(F)c2F)CC1
InChIInChI=1S/C18H21F3O3/c1-3-13(19)10-11-4-6-12(7-5-11)18(22)24-15-9-8-14(23-2)16(20)17(15)21/h8-12H,3-7H2,1-2H3/b13-10-
InChIKeyXESHWCDBCQAGQT-RAXLEYEMSA-N
MW342.36 g/mol
LogP4.95
Rot. Bonds5

About (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate

(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate (PubChem CID 118316588) has the molecular formula C18H21F3O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate
PubChem CID118316588
Molecular FormulaC18H21F3O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate
SMILESCC/C(F)=C/C1CCC(C(=O)Oc2ccc(OC)c(F)c2F)CC1
InChIInChI=1S/C18H21F3O3/c1-3-13(19)10-11-4-6-12(7-5-11)18(22)24-15-9-8-14(23-2)16(20)17(15)21/h8-12H,3-7H2,1-2H3/b13-10-
InChIKeyXESHWCDBCQAGQT-RAXLEYEMSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate (CID 118316588) is (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate is CC/C(F)=C/C1CCC(C(=O)Oc2ccc(OC)c(F)c2F)CC1.
What is the InChIKey of (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate?
The InChIKey is XESHWCDBCQAGQT-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H21F3O3/c1-3-13(19)10-11-4-6-12(7-5-11)18(22)24-15-9-8-14(23-2)16(20)17(15)21/h8-12H,3-7H2,1-2H3/b13-10-.
What are the key properties of (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate?
(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118316588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).