(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one

C21H24O2 — CID 147124935

IUPAC(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one
SMILESCCC(=O)C[C@H](c1cccc(OCc2ccccc2)c1)C1CC1
InChIInChI=1S/C21H24O2/c1-2-19(22)14-21(17-11-12-17)18-9-6-10-20(13-18)23-15-16-7-4-3-5-8-16/h3-10,13,17,21H,2,11-12,14-15H2,1H3/t21-/m0/s1
InChIKeyBPCDBEUPLRYFNT-NRFANRHFSA-N
MW308.42 g/mol
LogP5.13
Rot. Bonds8

About (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one

(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one (PubChem CID 147124935) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one
PubChem CID147124935
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one
SMILESCCC(=O)C[C@H](c1cccc(OCc2ccccc2)c1)C1CC1
InChIInChI=1S/C21H24O2/c1-2-19(22)14-21(17-11-12-17)18-9-6-10-20(13-18)23-15-16-7-4-3-5-8-16/h3-10,13,17,21H,2,11-12,14-15H2,1H3/t21-/m0/s1
InChIKeyBPCDBEUPLRYFNT-NRFANRHFSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethanol
CID 156844165
[2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethyl] methanesulfonate
CID 155342114
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304186
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304184
3-cyclopropyl-3-(3-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 117495361
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
1-[1-(3-phenylmethoxyphenyl)propyl]piperidine-4-carboxylic acid
CID 4664073
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
(1R)-2-cyclopropyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 171211270
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one?
The IUPAC name of (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one (CID 147124935) is (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one.
What is the SMILES notation for (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one?
The canonical SMILES for (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one is CCC(=O)C[C@H](c1cccc(OCc2ccccc2)c1)C1CC1.
What is the InChIKey of (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one?
The InChIKey is BPCDBEUPLRYFNT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24O2/c1-2-19(22)14-21(17-11-12-17)18-9-6-10-20(13-18)23-15-16-7-4-3-5-8-16/h3-10,13,17,21H,2,11-12,14-15H2,1H3/t21-/m0/s1.
What are the key properties of (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one?
(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one has a molecular weight of 308.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one is sourced from PubChem (CID 147124935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).