cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate

C22H23FO4 — CID 118946967

IUPACcis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate
SMILESC=C(C)COc1cc(F)cc(-c2ccc(OC[C@@H]3C[C@H]3C(=O)OC)cc2)c1
InChIInChI=1S/C22H23FO4/c1-14(2)12-26-20-9-16(8-18(23)11-20)15-4-6-19(7-5-15)27-13-17-10-21(17)22(24)25-3/h4-9,11,17,21H,1,10,12-13H2,2-3H3/t17-,21+/m0/s1
InChIKeyVEXJPQKXHRMGOY-LAUBAEHRSA-N
MW370.42 g/mol
LogP4.64
Rot. Bonds8

About cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 118946967) has the molecular formula C22H23FO4 and a molecular weight of 370.42 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID118946967
Molecular FormulaC22H23FO4
Molecular Weight370.42 g/mol
Exact Mass370.16
IUPAC Namecis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate
SMILESC=C(C)COc1cc(F)cc(-c2ccc(OC[C@@H]3C[C@H]3C(=O)OC)cc2)c1
InChIInChI=1S/C22H23FO4/c1-14(2)12-26-20-9-16(8-18(23)11-20)15-4-6-19(7-5-15)27-13-17-10-21(17)22(24)25-3/h4-9,11,17,21H,1,10,12-13H2,2-3H3/t17-,21+/m0/s1
InChIKeyVEXJPQKXHRMGOY-LAUBAEHRSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.64
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

2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134527307
cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate
CID 142476791
cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 130386930
2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide
CID 72885050
cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
3-fluoro-5-(2-methylprop-2-enoxy)benzonitrile
CID 130568488
2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386989
[3-fluoro-4-[4-(2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 146620506
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
N-[4-(2-methylprop-2-enoxy)phenyl]cyclopropanecarboxamide
CID 17097627
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
methyl 2-[2-(4-propoxyphenyl)butyl]cyclopropane-1-carboxylate
CID 83932388

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate (CID 118946967) is cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate is C=C(C)COc1cc(F)cc(-c2ccc(OC[C@@H]3C[C@H]3C(=O)OC)cc2)c1.
What is the InChIKey of cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is VEXJPQKXHRMGOY-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H23FO4/c1-14(2)12-26-20-9-16(8-18(23)11-20)15-4-6-19(7-5-15)27-13-17-10-21(17)22(24)25-3/h4-9,11,17,21H,1,10,12-13H2,2-3H3/t17-,21+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118946967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).