[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate

C24H28O5 — CID 118899037

IUPAC[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOc1c(C(C)C)cccc1[C@H](C)C1CC1
InChIInChI=1S/C24H28O5/c1-15(2)19-9-7-10-20(16(3)18-12-13-18)23(19)27-14-28-24(26)21-8-5-6-11-22(21)29-17(4)25/h5-11,15-16,18H,12-14H2,1-4H3/t16-/m1/s1
InChIKeyULODAXQCFUXJPG-MRXNPFEDSA-N
MW396.48 g/mol
LogP5.44
Rot. Bonds8

About [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate

[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate (PubChem CID 118899037) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate
PubChem CID118899037
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOc1c(C(C)C)cccc1[C@H](C)C1CC1
InChIInChI=1S/C24H28O5/c1-15(2)19-9-7-10-20(16(3)18-12-13-18)23(19)27-14-28-24(26)21-8-5-6-11-22(21)29-17(4)25/h5-11,15-16,18H,12-14H2,1-4H3/t16-/m1/s1
InChIKeyULODAXQCFUXJPG-MRXNPFEDSA-N
XLogP5.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
CID 174823269
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate
CID 123808598
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 118899026
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] N-propan-2-ylcarbamate
CID 118909693
1-[(1R)-1-cyclobutylethyl]-2-ethoxy-3-propan-2-ylbenzene
CID 118951939
(2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 118936681
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate
CID 118899012
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] N-(2-phenylethyl)carbamate
CID 174786679

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate?
The IUPAC name of [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate (CID 118899037) is [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate.
What is the SMILES notation for [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate?
The canonical SMILES for [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCOc1c(C(C)C)cccc1[C@H](C)C1CC1.
What is the InChIKey of [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate?
The InChIKey is ULODAXQCFUXJPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28O5/c1-15(2)19-9-7-10-20(16(3)18-12-13-18)23(19)27-14-28-24(26)21-8-5-6-11-22(21)29-17(4)25/h5-11,15-16,18H,12-14H2,1-4H3/t16-/m1/s1.
What are the key properties of [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate?
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate has a molecular weight of 396.48 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate is sourced from PubChem (CID 118899037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).