1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one

C24H32O4 — CID 170386830

IUPAC1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one
SMILESCCC(C)COc1ccc(CC(=O)Cc2ccc(OCC(O)CC)cc2)cc1
InChIInChI=1S/C24H32O4/c1-4-18(3)16-27-23-10-6-19(7-11-23)14-22(26)15-20-8-12-24(13-9-20)28-17-21(25)5-2/h6-13,18,21,25H,4-5,14-17H2,1-3H3
InChIKeyNMZGXRGFYVCDOJ-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.62
Rot. Bonds12

About 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one

1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one (PubChem CID 170386830) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one
PubChem CID170386830
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one
SMILESCCC(C)COc1ccc(CC(=O)Cc2ccc(OCC(O)CC)cc2)cc1
InChIInChI=1S/C24H32O4/c1-4-18(3)16-27-23-10-6-19(7-11-23)14-22(26)15-20-8-12-24(13-9-20)28-17-21(25)5-2/h6-13,18,21,25H,4-5,14-17H2,1-3H3
InChIKeyNMZGXRGFYVCDOJ-UHFFFAOYSA-N
XLogP4.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
ethane;1-[4-(2-methylpropoxy)phenyl]butan-2-one
CID 142534707
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
[4-(2-methylbutoxy)phenyl]methanamine
CID 62105657
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
4-(2-hydroxybutoxy)benzaldehyde
CID 60885218
2-[4-(2-methylbutoxy)phenyl]ethanamine
CID 62105840
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
2-[4-(2-methylheptoxy)phenyl]acetic acid
CID 54140493

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one?
The IUPAC name of 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one (CID 170386830) is 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one is CCC(C)COc1ccc(CC(=O)Cc2ccc(OCC(O)CC)cc2)cc1.
What is the InChIKey of 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one?
The InChIKey is NMZGXRGFYVCDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-4-18(3)16-27-23-10-6-19(7-11-23)14-22(26)15-20-8-12-24(13-9-20)28-17-21(25)5-2/h6-13,18,21,25H,4-5,14-17H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one?
1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one has a molecular weight of 384.52 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one is sourced from PubChem (CID 170386830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).