2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid

C24H23ClO5 — CID 59219072

IUPAC2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
SMILESCc1cc(Cl)ccc1OCC(O)COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C24H23ClO5/c1-16-11-20(25)7-10-23(16)30-15-21(26)14-29-22-8-5-18(6-9-22)19-4-2-3-17(12-19)13-24(27)28/h2-12,21,26H,13-15H2,1H3,(H,27,28)
InChIKeyVYEWXNHIZAIOOM-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.76
Rot. Bonds9

About 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid

2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid (PubChem CID 59219072) has the molecular formula C24H23ClO5 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
PubChem CID59219072
Molecular FormulaC24H23ClO5
Molecular Weight426.90 g/mol
Exact Mass426.12
IUPAC Name2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
SMILESCc1cc(Cl)ccc1OCC(O)COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C24H23ClO5/c1-16-11-20(25)7-10-23(16)30-15-21(26)14-29-22-8-5-18(6-9-22)19-4-2-3-17(12-19)13-24(27)28/h2-12,21,26H,13-15H2,1H3,(H,27,28)
InChIKeyVYEWXNHIZAIOOM-UHFFFAOYSA-N
XLogP4.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59218930
2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 68634375
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid
CID 163497951
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-[3-[4-[3-(4-ethoxyphenyl)prop-2-ynoxy]phenyl]phenyl]acetic acid
CID 59219336
2-[3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 70910343

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid (CID 59219072) is 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid is Cc1cc(Cl)ccc1OCC(O)COc1ccc(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The InChIKey is VYEWXNHIZAIOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO5/c1-16-11-20(25)7-10-23(16)30-15-21(26)14-29-22-8-5-18(6-9-22)19-4-2-3-17(12-19)13-24(27)28/h2-12,21,26H,13-15H2,1H3,(H,27,28).
What are the key properties of 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid has a molecular weight of 426.90 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).