1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one

C25H33ClO5 — CID 102133626

IUPAC1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
SMILESCCC(CC)(c1ccc(OCC(=O)CCl)c(C)c1)c1ccc(OCC(O)CO)c(C)c1
InChIInChI=1S/C25H33ClO5/c1-5-25(6-2,19-7-9-23(17(3)11-19)30-15-21(28)13-26)20-8-10-24(18(4)12-20)31-16-22(29)14-27/h7-12,22,27,29H,5-6,13-16H2,1-4H3
InChIKeyDKFYQHJRYOJODS-UHFFFAOYSA-N
MW448.99 g/mol
LogP4.33
Rot. Bonds12

About 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one

1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one (PubChem CID 102133626) has the molecular formula C25H33ClO5 and a molecular weight of 448.99 g/mol. Its IUPAC name is 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
PubChem CID102133626
Molecular FormulaC25H33ClO5
Molecular Weight448.99 g/mol
Exact Mass448.20
IUPAC Name1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
SMILESCCC(CC)(c1ccc(OCC(=O)CCl)c(C)c1)c1ccc(OCC(O)CO)c(C)c1
InChIInChI=1S/C25H33ClO5/c1-5-25(6-2,19-7-9-23(17(3)11-19)30-15-21(28)13-26)20-8-10-24(18(4)12-20)31-16-22(29)14-27/h7-12,22,27,29H,5-6,13-16H2,1-4H3
InChIKeyDKFYQHJRYOJODS-UHFFFAOYSA-N
XLogP4.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758
(2S)-3-[4-[3-[4-(3-hydroxy-3-methylbut-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 57433028
3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334359
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 58598395
3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 87788090
3-[4-[3-[4-(4-ethyl-4-hydroxyhex-2-en-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334847
(2S)-3-[4-[3-[4-[(Z)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334841
(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69333540
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
(2S)-3-[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol;methyl 3-[4-[3-[4-[(2S)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 160590316

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one?
The IUPAC name of 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one (CID 102133626) is 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one.
What is the SMILES notation for 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one?
The canonical SMILES for 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one is CCC(CC)(c1ccc(OCC(=O)CCl)c(C)c1)c1ccc(OCC(O)CO)c(C)c1.
What is the InChIKey of 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one?
The InChIKey is DKFYQHJRYOJODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO5/c1-5-25(6-2,19-7-9-23(17(3)11-19)30-15-21(28)13-26)20-8-10-24(18(4)12-20)31-16-22(29)14-27/h7-12,22,27,29H,5-6,13-16H2,1-4H3.
What are the key properties of 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one?
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one has a molecular weight of 448.99 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one is sourced from PubChem (CID 102133626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).