methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate

C18H22BrFO3 — CID 118679840

IUPACmethyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OCC2=C(Br)CCC(F)C2)cc1
InChIInChI=1S/C18H22BrFO3/c1-22-18(21)4-2-3-13-5-8-16(9-6-13)23-12-14-11-15(20)7-10-17(14)19/h5-6,8-9,15H,2-4,7,10-12H2,1H3
InChIKeyVJNAGVYLVMPRTK-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.73
Rot. Bonds7

About methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate

methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate (PubChem CID 118679840) has the molecular formula C18H22BrFO3 and a molecular weight of 385.27 g/mol. Its IUPAC name is methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate
PubChem CID118679840
Molecular FormulaC18H22BrFO3
Molecular Weight385.27 g/mol
Exact Mass384.07
IUPAC Namemethyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OCC2=C(Br)CCC(F)C2)cc1
InChIInChI=1S/C18H22BrFO3/c1-22-18(21)4-2-3-13-5-8-16(9-6-13)23-12-14-11-15(20)7-10-17(14)19/h5-6,8-9,15H,2-4,7,10-12H2,1H3
InChIKeyVJNAGVYLVMPRTK-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate
CID 118679821
methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
CID 176573985
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate
CID 118679792
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate (CID 118679840) is methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate is COC(=O)CCCc1ccc(OCC2=C(Br)CCC(F)C2)cc1.
What is the InChIKey of methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate?
The InChIKey is VJNAGVYLVMPRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFO3/c1-22-18(21)4-2-3-13-5-8-16(9-6-13)23-12-14-11-15(20)7-10-17(14)19/h5-6,8-9,15H,2-4,7,10-12H2,1H3.
What are the key properties of methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate?
methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate has a molecular weight of 385.27 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate is sourced from PubChem (CID 118679840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).