2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one

C19H20Cl2O3 — CID 150368917

IUPAC2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cc(CCl)ccc1O)c1cc(CCl)ccc1O
InChIInChI=1S/C19H20Cl2O3/c1-11(15-7-13(9-20)3-5-17(15)22)19(24)12(2)16-8-14(10-21)4-6-18(16)23/h3-8,11-12,22-23H,9-10H2,1-2H3
InChIKeyGXHPRTGUZZSIOM-UHFFFAOYSA-N
MW367.27 g/mol
LogP5.05
Rot. Bonds6

About 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one

2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one (PubChem CID 150368917) has the molecular formula C19H20Cl2O3 and a molecular weight of 367.27 g/mol. Its IUPAC name is 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one
PubChem CID150368917
Molecular FormulaC19H20Cl2O3
Molecular Weight367.27 g/mol
Exact Mass366.08
IUPAC Name2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cc(CCl)ccc1O)c1cc(CCl)ccc1O
InChIInChI=1S/C19H20Cl2O3/c1-11(15-7-13(9-20)3-5-17(15)22)19(24)12(2)16-8-14(10-21)4-6-18(16)23/h3-8,11-12,22-23H,9-10H2,1-2H3
InChIKeyGXHPRTGUZZSIOM-UHFFFAOYSA-N
XLogP5.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.27
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[5-(chloromethyl)-2-hydroxyphenyl]propan-1-one
CID 130894976
1-bromo-1-[2-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 130882892
2-butan-2-yl-4-(chloromethyl)benzoic acid
CID 175154137
2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
CID 130822919
1-[2-amino-5-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131168225
4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 60949375
1-chloro-1-[4-(chloromethyl)-2-iodophenyl]propan-2-one
CID 130783196
2,4-bis(2-hydroxy-4-methoxyphenyl)pentan-3-one
CID 151498938
(2-hydroxy-5-propylphenyl)methanediol
CID 139434284
5-(chloromethyl)-2-propan-2-ylaniline
CID 89209031
5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid
CID 131357297
1-[2-amino-4-(chloromethyl)phenyl]-1-bromopropan-2-one
CID 118849185

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one?
The IUPAC name of 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one (CID 150368917) is 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one is CC(C(=O)C(C)c1cc(CCl)ccc1O)c1cc(CCl)ccc1O.
What is the InChIKey of 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one?
The InChIKey is GXHPRTGUZZSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O3/c1-11(15-7-13(9-20)3-5-17(15)22)19(24)12(2)16-8-14(10-21)4-6-18(16)23/h3-8,11-12,22-23H,9-10H2,1-2H3.
What are the key properties of 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one?
2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one has a molecular weight of 367.27 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one is sourced from PubChem (CID 150368917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).