methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate

C17H15F3O4 — CID 139041143

IUPACmethyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)C=CC=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O4/c1-23-14(21)10-16(15(22)24-2)9-3-4-13(16)11-5-7-12(8-6-11)17(18,19)20/h3-9H,10H2,1-2H3/t16-/m0/s1
InChIKeyRQNFFGWAEUSANZ-INIZCTEOSA-N
MW340.30 g/mol
LogP3.38
Rot. Bonds4

About methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate

methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate (PubChem CID 139041143) has the molecular formula C17H15F3O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate
PubChem CID139041143
Molecular FormulaC17H15F3O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Namemethyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)C=CC=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O4/c1-23-14(21)10-16(15(22)24-2)9-3-4-13(16)11-5-7-12(8-6-11)17(18,19)20/h3-9H,10H2,1-2H3/t16-/m0/s1
InChIKeyRQNFFGWAEUSANZ-INIZCTEOSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

alpha,alpha-Dimethyl-4-(trifluoromethyl)benzenepropanoic acid
CID 62738503
Methyl (3-(trifluoromethyl)phenyl)acetate
CID 2734603
Methyl 2-(4-(trifluoromethyl)phenyl)acetate
CID 12717573
3-Methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 80503639
Methyl 3-[4-(trifluoromethyl)phenyl]propanoate
CID 11977307
Ethyl 4-(4-tert-butylphenyl)butanoate
CID 15365030
Methyl 2-methyl-2-(3-(trifluoromethyl)phenyl)propanoate
CID 604466
Methyl 2,2-difluoro-3-phenylpropanoate
CID 11830430
Dimethyl 2-(4-fluorophenyl)succinate
CID 13294450
Dimethyl 2-(3-fluorophenyl)butanedioate
CID 57077075
(5-(Methoxycarbonyl)-5-methyl-2-(4-methylphenyl)-1-cyclohexen-1-yl)acetic acid
CID 287675
Ethyl 2-fluoro-2-[4-(trifluoromethyl)phenyl]acetate
CID 53405980

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate (CID 139041143) is methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate is COC(=O)C[C@@]1(C(=O)OC)C=CC=C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is RQNFFGWAEUSANZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15F3O4/c1-23-14(21)10-16(15(22)24-2)9-3-4-13(16)11-5-7-12(8-6-11)17(18,19)20/h3-9H,10H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate?
methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 139041143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).