trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate

C27H40F2O2 — CID 67329938

IUPACtrans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate
SMILESCCCCCCC[C@@]1(C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C27H40F2O2/c1-5-6-7-8-9-14-27(17-22(27)20-11-13-23(28)24(29)16-20)26(30)31-25-15-19(4)10-12-21(25)18(2)3/h11,13,16,18-19,21-22,25H,5-10,12,14-15,17H2,1-4H3/t19-,21?,22-,25-,27-/m1/s1
InChIKeyWROPIHFBSQHZFO-RUJWKWDLSA-N
MW434.61 g/mol
LogP7.80
Rot. Bonds10

About trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate

trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate (PubChem CID 67329938) has the molecular formula C27H40F2O2 and a molecular weight of 434.61 g/mol. Its IUPAC name is trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate
PubChem CID67329938
Molecular FormulaC27H40F2O2
Molecular Weight434.61 g/mol
Exact Mass434.30
IUPAC Nametrans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate
SMILESCCCCCCC[C@@]1(C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C27H40F2O2/c1-5-6-7-8-9-14-27(17-22(27)20-11-13-23(28)24(29)16-20)26(30)31-25-15-19(4)10-12-21(25)18(2)3/h11,13,16,18-19,21-22,25H,5-10,12,14-15,17H2,1-4H3/t19-,21?,22-,25-,27-/m1/s1
InChIKeyWROPIHFBSQHZFO-RUJWKWDLSA-N
XLogP7.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate with MolForge

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Related Compounds

(-)-Menthyl phenylacetate
CID 9993505
(5-Methyl-2-propan-2-ylcyclohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 68122021
Methyl 1-methyl-2,2-diphenylcyclopropanecarboxylate
CID 228911
trans-(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 44372196
ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
CID 3011497
2-Isopropyl-5-methylcyclohexyl phenylacetate
CID 102567
2-[4-(Trifluoromethyl)phenyl]cyclopropanecarboxylic acid ethyl ester
CID 12997260
Ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropanecarboxylate
CID 57407735
Ethyl 2-methyl-2-phenylcyclopropane-1-carboxylate
CID 316924
ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
CID 3011496
cis-ethyl (1R,2R)-1-benzyl-2-phenylcyclopropane-1-carboxylate
CID 24766611
(3R,4R)-4-benzyl-3-[(3,4-difluorophenyl)methyl]oxolan-2-one
CID 137659828

Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate (CID 67329938) is trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate is CCCCCCC[C@@]1(C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)C[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate?
The InChIKey is WROPIHFBSQHZFO-RUJWKWDLSA-N. The full InChI is InChI=1S/C27H40F2O2/c1-5-6-7-8-9-14-27(17-22(27)20-11-13-23(28)24(29)16-20)26(30)31-25-15-19(4)10-12-21(25)18(2)3/h11,13,16,18-19,21-22,25H,5-10,12,14-15,17H2,1-4H3/t19-,21?,22-,25-,27-/m1/s1.
What are the key properties of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate?
trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate has a molecular weight of 434.61 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate is sourced from PubChem (CID 67329938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).