chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate

C25H27ClF2O4 — CID 158759970

IUPACchloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate
SMILESCC(C)=CCc1cc(C(=O)OCl)ccc1F.COC(=O)c1ccc(F)c(CC=C(C)C)c1
InChIInChI=1S/C13H15FO2.C12H12ClFO2/c1-9(2)4-5-10-8-11(13(15)16-3)6-7-12(10)14;1-8(2)3-4-9-7-10(12(15)16-13)5-6-11(9)14/h4,6-8H,5H2,1-3H3;3,5-7H,4H2,1-2H3
InChIKeyIONTYCXQRDCPLV-UHFFFAOYSA-N
MW464.94 g/mol
LogP6.77
Rot. Bonds6

About chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate

chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate (PubChem CID 158759970) has the molecular formula C25H27ClF2O4 and a molecular weight of 464.94 g/mol. Its IUPAC name is chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate.

Molecular Properties

Compound Namechloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate
PubChem CID158759970
Molecular FormulaC25H27ClF2O4
Molecular Weight464.94 g/mol
Exact Mass464.16
IUPAC Namechloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate
SMILESCC(C)=CCc1cc(C(=O)OCl)ccc1F.COC(=O)c1ccc(F)c(CC=C(C)C)c1
InChIInChI=1S/C13H15FO2.C12H12ClFO2/c1-9(2)4-5-10-8-11(13(15)16-3)6-7-12(10)14;1-8(2)3-4-9-7-10(12(15)16-13)5-6-11(9)14/h4,6-8H,5H2,1-3H3;3,5-7H,4H2,1-2H3
InChIKeyIONTYCXQRDCPLV-UHFFFAOYSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.94
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
CID 91649732
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate
CID 66678433
methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate
CID 131373330
methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate
CID 58566490
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
CID 169457731
methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
CID 59571490

Frequently Asked Questions

What is the IUPAC name of chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate?
The IUPAC name of chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate (CID 158759970) is chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate.
What is the SMILES notation for chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate?
The canonical SMILES for chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate is CC(C)=CCc1cc(C(=O)OCl)ccc1F.COC(=O)c1ccc(F)c(CC=C(C)C)c1.
What is the InChIKey of chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate?
The InChIKey is IONTYCXQRDCPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2.C12H12ClFO2/c1-9(2)4-5-10-8-11(13(15)16-3)6-7-12(10)14;1-8(2)3-4-9-7-10(12(15)16-13)5-6-11(9)14/h4,6-8H,5H2,1-3H3;3,5-7H,4H2,1-2H3.
What are the key properties of chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate?
chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate has a molecular weight of 464.94 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-fluoro-3-(3-methylbut-2-enyl)benzoate;methyl 4-fluoro-3-(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 158759970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).