acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone

C22H27ClO7 — CID 21247296

IUPACacetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCC(=O)O.CCCc1c(OCC(O)COc2ccccc2Cl)ccc(C(C)=O)c1O
InChIInChI=1S/C20H23ClO5.C2H4O2/c1-3-6-16-18(10-9-15(13(2)22)20(16)24)25-11-14(23)12-26-19-8-5-4-7-17(19)21;1-2(3)4/h4-5,7-10,14,23-24H,3,6,11-12H2,1-2H3;1H3,(H,3,4)
InChIKeyHJFGCXDPTXGYKC-UHFFFAOYSA-N
MW438.90 g/mol
LogP4.11
Rot. Bonds9

About acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone

acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 21247296) has the molecular formula C22H27ClO7 and a molecular weight of 438.90 g/mol. Its IUPAC name is acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Nameacetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
PubChem CID21247296
Molecular FormulaC22H27ClO7
Molecular Weight438.90 g/mol
Exact Mass438.14
IUPAC Nameacetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCC(=O)O.CCCc1c(OCC(O)COc2ccccc2Cl)ccc(C(C)=O)c1O
InChIInChI=1S/C20H23ClO5.C2H4O2/c1-3-6-16-18(10-9-15(13(2)22)20(16)24)25-11-14(23)12-26-19-8-5-4-7-17(19)21;1-2(3)4/h4-5,7-10,14,23-24H,3,6,11-12H2,1-2H3;1H3,(H,3,4)
InChIKeyHJFGCXDPTXGYKC-UHFFFAOYSA-N
XLogP4.11
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone (CID 21247296) is acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone is CC(=O)O.CCCc1c(OCC(O)COc2ccccc2Cl)ccc(C(C)=O)c1O.
What is the InChIKey of acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is HJFGCXDPTXGYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5.C2H4O2/c1-3-6-16-18(10-9-15(13(2)22)20(16)24)25-11-14(23)12-26-19-8-5-4-7-17(19)21;1-2(3)4/h4-5,7-10,14,23-24H,3,6,11-12H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone?
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 438.90 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 21247296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).