3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid

C21H22Cl2O5 — CID 91344985

IUPAC3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1cccc(OCC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O
InChIInChI=1S/C21H22Cl2O5/c1-13(2)28-20(21(25)26)9-14-4-3-5-18(8-14)27-12-17(24)10-15-6-7-16(22)11-19(15)23/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyHZEJYKDSFFPPPI-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.60
Rot. Bonds10

About 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 91344985) has the molecular formula C21H22Cl2O5 and a molecular weight of 425.31 g/mol. Its IUPAC name is 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID91344985
Molecular FormulaC21H22Cl2O5
Molecular Weight425.31 g/mol
Exact Mass424.08
IUPAC Name3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1cccc(OCC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O
InChIInChI=1S/C21H22Cl2O5/c1-13(2)28-20(21(25)26)9-14-4-3-5-18(8-14)27-12-17(24)10-15-6-7-16(22)11-19(15)23/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyHZEJYKDSFFPPPI-UHFFFAOYSA-N
XLogP4.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[3-(3,4-dichlorophenoxy)-2-fluoropropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 69005913
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
3-[3-[3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 22926697
1-(2-chloro-4-methylphenyl)-3-phenoxypropan-2-one
CID 106865437
(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid
CID 100539625
3-(2,4-dichlorophenyl)-2-phenoxypropanoic acid
CID 133245608
(2R)-2-(4-chlorophenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542483
(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid
CID 142193223
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
(2R)-2-(3-chlorophenoxy)-3-phenylpropanoic acid
CID 100524120

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 91344985) is 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid is CC(C)OC(Cc1cccc(OCC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O.
What is the InChIKey of 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is HZEJYKDSFFPPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2O5/c1-13(2)28-20(21(25)26)9-14-4-3-5-18(8-14)27-12-17(24)10-15-6-7-16(22)11-19(15)23/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 425.31 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2,4-dichlorophenyl)-2-oxopropoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 91344985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).