1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one

C19H21ClO3 — CID 162097105

IUPAC1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
SMILESCOc1ccc(CC(CO)CC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3/c1-23-19-8-4-14(5-9-19)10-16(13-21)12-18(22)11-15-2-6-17(20)7-3-15/h2-9,16,21H,10-13H2,1H3
InChIKeyZEJXCLSWHFRGDT-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.70
Rot. Bonds8

About 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one

1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one (PubChem CID 162097105) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
PubChem CID162097105
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
SMILESCOc1ccc(CC(CO)CC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3/c1-23-19-8-4-14(5-9-19)10-16(13-21)12-18(22)11-15-2-6-17(20)7-3-15/h2-9,16,21H,10-13H2,1H3
InChIKeyZEJXCLSWHFRGDT-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852
5-[6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-5-oxohexyl]-3H-1,3,4-oxadiazol-2-one
CID 160523684
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
2-[(4-chlorophenyl)methyl]butan-1-ol
CID 50898989
ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate
CID 159601294
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
N-(1,3-dihydroxypropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 65315308
1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
CID 21435191
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
2-(4-chlorophenyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 132651656

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one (CID 162097105) is 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one is COc1ccc(CC(CO)CC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one?
The InChIKey is ZEJXCLSWHFRGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-23-19-8-4-14(5-9-19)10-16(13-21)12-18(22)11-15-2-6-17(20)7-3-15/h2-9,16,21H,10-13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one?
1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one has a molecular weight of 332.83 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one is sourced from PubChem (CID 162097105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).