1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one

C19H22O3 — CID 159570078

IUPAC1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one
SMILESO=C(CO)Cc1ccc(C(O)CCCc2ccccc2)cc1
InChIInChI=1S/C19H22O3/c20-14-18(21)13-16-9-11-17(12-10-16)19(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,19-20,22H,4,7-8,13-14H2
InChIKeyMHRVWYOMTHKLSY-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.85
Rot. Bonds8

About 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one

1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one (PubChem CID 159570078) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one
PubChem CID159570078
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one
SMILESO=C(CO)Cc1ccc(C(O)CCCc2ccccc2)cc1
InChIInChI=1S/C19H22O3/c20-14-18(21)13-16-9-11-17(12-10-16)19(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,19-20,22H,4,7-8,13-14H2
InChIKeyMHRVWYOMTHKLSY-UHFFFAOYSA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-hydroxy-4-phenylbutyl)benzoic acid
CID 14816598
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
1-(4-fluorophenyl)-5-phenylpentan-2-one
CID 61079516
4-(4-tert-butylphenyl)-1-phenylbutan-1-ol
CID 64513068
4-hydroxy-1,6-diphenylhexan-2-one
CID 24881473
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
1-(3,4-dimethylphenyl)-4-phenylbutan-1-ol
CID 65148452
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
1-(3,5-dibromophenyl)-4-phenylbutan-1-ol
CID 107978286

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one?
The IUPAC name of 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one (CID 159570078) is 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one.
What is the SMILES notation for 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one?
The canonical SMILES for 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one is O=C(CO)Cc1ccc(C(O)CCCc2ccccc2)cc1.
What is the InChIKey of 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one?
The InChIKey is MHRVWYOMTHKLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c20-14-18(21)13-16-9-11-17(12-10-16)19(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,19-20,22H,4,7-8,13-14H2.
What are the key properties of 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one?
1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one has a molecular weight of 298.38 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one is sourced from PubChem (CID 159570078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).