octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate

C24H35F2NO3 — CID 150959779

IUPACoctan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
SMILESCCCCCC(CC)OC(=O)NC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C24H35F2NO3/c1-3-5-6-7-19(4-2)30-22(28)27-23(16-17-23)18-8-10-20(11-9-18)29-21-12-14-24(25,26)15-13-21/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,28)
InChIKeyLLVVOWMHSBLKQB-UHFFFAOYSA-N
MW423.54 g/mol
LogP6.72
Rot. Bonds10

About octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate

octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate (PubChem CID 150959779) has the molecular formula C24H35F2NO3 and a molecular weight of 423.54 g/mol. Its IUPAC name is octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nameoctan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
PubChem CID150959779
Molecular FormulaC24H35F2NO3
Molecular Weight423.54 g/mol
Exact Mass423.26
IUPAC Nameoctan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
SMILESCCCCCC(CC)OC(=O)NC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C24H35F2NO3/c1-3-5-6-7-19(4-2)30-22(28)27-23(16-17-23)18-8-10-20(11-9-18)29-21-12-14-24(25,26)15-13-21/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,28)
InChIKeyLLVVOWMHSBLKQB-UHFFFAOYSA-N
XLogP6.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
CID 66558333
ethyl N-[1-(4-methoxyphenyl)cyclopropyl]carbamate
CID 113091172
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
tridecan-3-yl cyclopropanecarboxylate
CID 549494
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
nonan-3-yl 2-methylpropanoate
CID 141408471
nonan-3-yl pyrrolidin-2-yl carbonate
CID 54338103
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
octan-3-yl N-(3-fluorophenyl)carbamate
CID 174482782
[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438

Frequently Asked Questions

What is the IUPAC name of octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate?
The IUPAC name of octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate (CID 150959779) is octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate.
What is the SMILES notation for octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate?
The canonical SMILES for octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate is CCCCCC(CC)OC(=O)NC1(c2ccc(OC3CCC(F)(F)CC3)cc2)CC1.
What is the InChIKey of octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate?
The InChIKey is LLVVOWMHSBLKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2NO3/c1-3-5-6-7-19(4-2)30-22(28)27-23(16-17-23)18-8-10-20(11-9-18)29-21-12-14-24(25,26)15-13-21/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,28).
What are the key properties of octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate?
octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate is sourced from PubChem (CID 150959779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).