4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid

C32H26O10 — CID 175284259

IUPAC4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid
SMILESCCCC(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C32H26O10/c1-2-3-24(18-4-8-20(9-5-18)41-22-12-14-25(29(33)34)27(16-22)31(37)38)19-6-10-21(11-7-19)42-23-13-15-26(30(35)36)28(17-23)32(39)40/h4-17,24H,2-3H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeySFURAGRDTMBTKD-UHFFFAOYSA-N
MW570.55 g/mol
LogP7.00
Rot. Bonds12

About 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid

4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid (PubChem CID 175284259) has the molecular formula C32H26O10 and a molecular weight of 570.55 g/mol. Its IUPAC name is 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid
PubChem CID175284259
Molecular FormulaC32H26O10
Molecular Weight570.55 g/mol
Exact Mass570.15
IUPAC Name4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid
SMILESCCCC(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C32H26O10/c1-2-3-24(18-4-8-20(9-5-18)41-22-12-14-25(29(33)34)27(16-22)31(37)38)19-6-10-21(11-7-19)42-23-13-15-26(30(35)36)28(17-23)32(39)40/h4-17,24H,2-3H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeySFURAGRDTMBTKD-UHFFFAOYSA-N
XLogP7.00
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-(4-butan-2-ylphenoxy)benzoic acid
CID 107667442
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
CID 67379167
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione
CID 174939260
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid (CID 175284259) is 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid is CCCC(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid?
The InChIKey is SFURAGRDTMBTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O10/c1-2-3-24(18-4-8-20(9-5-18)41-22-12-14-25(29(33)34)27(16-22)31(37)38)19-6-10-21(11-7-19)42-23-13-15-26(30(35)36)28(17-23)32(39)40/h4-17,24H,2-3H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid?
4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid has a molecular weight of 570.55 g/mol, XLogP of 7.00, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid is sourced from PubChem (CID 175284259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).