4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid

C22H16O8 — CID 141018936

IUPAC4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(COc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C22H16O8/c23-20(24)14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)12-29-17-9-10-18(21(25)26)19(11-17)22(27)28/h1-11H,12H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyFIPATYFOZGIIOP-UHFFFAOYSA-N
MW408.36 g/mol
LogP4.15
Rot. Bonds8

About 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid

4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid (PubChem CID 141018936) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid.

Molecular Properties

Compound Name4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
PubChem CID141018936
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Name4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(COc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C22H16O8/c23-20(24)14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)12-29-17-9-10-18(21(25)26)19(11-17)22(27)28/h1-11H,12H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyFIPATYFOZGIIOP-UHFFFAOYSA-N
XLogP4.15
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-phenylmethoxybenzoic acid
CID 68896574
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-(hydroxymethoxy)phthalic acid
CID 59987177
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
2-amino-5-[(4-bromophenyl)methoxy]benzoic acid
CID 82824687
4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;yttrium
CID 18723919
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid?
The IUPAC name of 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid (CID 141018936) is 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid.
What is the SMILES notation for 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid?
The canonical SMILES for 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid is O=C(O)c1ccc(Oc2ccc(COc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid?
The InChIKey is FIPATYFOZGIIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O8/c23-20(24)14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)12-29-17-9-10-18(21(25)26)19(11-17)22(27)28/h1-11H,12H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid?
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid has a molecular weight of 408.36 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid is sourced from PubChem (CID 141018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).