2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate

C31H41NO7 — CID 158312663

IUPAC2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
SMILESCC(COC(=O)c1ccccc1)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCOc2ccccc2)C1
InChIInChI=1S/C31H41NO7/c1-23(20-38-28(34)25-11-7-5-8-12-25)39-27(33)17-24-18-30(2,3)21-31(4,19-24)22-32-29(35)37-16-15-36-26-13-9-6-10-14-26/h5-14,23-24H,15-22H2,1-4H3,(H,32,35)
InChIKeyARBKTIRUPAQESR-UHFFFAOYSA-N
MW539.67 g/mol
LogP5.80
Rot. Bonds12

About 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate

2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate (PubChem CID 158312663) has the molecular formula C31H41NO7 and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate.

Molecular Properties

Compound Name2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
PubChem CID158312663
Molecular FormulaC31H41NO7
Molecular Weight539.67 g/mol
Exact Mass539.29
IUPAC Name2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
SMILESCC(COC(=O)c1ccccc1)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCOc2ccccc2)C1
InChIInChI=1S/C31H41NO7/c1-23(20-38-28(34)25-11-7-5-8-12-25)39-27(33)17-24-18-30(2,3)21-31(4,19-24)22-32-29(35)37-16-15-36-26-13-9-6-10-14-26/h5-14,23-24H,15-22H2,1-4H3,(H,32,35)
InChIKeyARBKTIRUPAQESR-UHFFFAOYSA-N
XLogP5.80
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate
CID 118585490
3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
CID 157145807
2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate
CID 158950894
2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 149287117
2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid
CID 118911933
2-[[5-[2-[[3-[[[1-benzoyloxypropan-2-yloxy(hydroxy)methyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl cyclohexa-1,3,4-triene-1-carboxylate
CID 145072830
(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 162050760
2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 163887986
2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 58480173
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate
CID 158213707
phenyl N-[(5-benzamido-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 121431628

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate?
The IUPAC name of 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate (CID 158312663) is 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate.
What is the SMILES notation for 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate?
The canonical SMILES for 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate is CC(COC(=O)c1ccccc1)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCOc2ccccc2)C1.
What is the InChIKey of 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate?
The InChIKey is ARBKTIRUPAQESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO7/c1-23(20-38-28(34)25-11-7-5-8-12-25)39-27(33)17-24-18-30(2,3)21-31(4,19-24)22-32-29(35)37-16-15-36-26-13-9-6-10-14-26/h5-14,23-24H,15-22H2,1-4H3,(H,32,35).
What are the key properties of 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate?
2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate has a molecular weight of 539.67 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate is sourced from PubChem (CID 158312663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).