3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid

C34H26O8 — CID 139784070

IUPAC3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
SMILESO=C(O)c1ccc(OCc2cccc(Oc3ccccc3)c2)c(OCc2cccc(Oc3ccccc3)c2)c1C(=O)O
InChIInChI=1S/C34H26O8/c35-33(36)29-17-18-30(39-21-23-9-7-15-27(19-23)41-25-11-3-1-4-12-25)32(31(29)34(37)38)40-22-24-10-8-16-28(20-24)42-26-13-5-2-6-14-26/h1-20H,21-22H2,(H,35,36)(H,37,38)
InChIKeyVEHRLEGLCLSFQZ-UHFFFAOYSA-N
MW562.57 g/mol
LogP7.83
Rot. Bonds12

About 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid

3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid (PubChem CID 139784070) has the molecular formula C34H26O8 and a molecular weight of 562.57 g/mol. Its IUPAC name is 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid.

Molecular Properties

Compound Name3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
PubChem CID139784070
Molecular FormulaC34H26O8
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Name3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
SMILESO=C(O)c1ccc(OCc2cccc(Oc3ccccc3)c2)c(OCc2cccc(Oc3ccccc3)c2)c1C(=O)O
InChIInChI=1S/C34H26O8/c35-33(36)29-17-18-30(39-21-23-9-7-15-27(19-23)41-25-11-3-1-4-12-25)32(31(29)34(37)38)40-22-24-10-8-16-28(20-24)42-26-13-5-2-6-14-26/h1-20H,21-22H2,(H,35,36)(H,37,38)
InChIKeyVEHRLEGLCLSFQZ-UHFFFAOYSA-N
XLogP7.83
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
CID 139784058
3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
CID 139783908
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
3,4-bis(6-phenylhexoxy)phthalic acid
CID 139784048
3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
CID 139783987
2,4-dihydroperoxy-6-phenylmethoxybenzoic acid
CID 166486054
3-[(3-methylphenyl)methoxy]phthalic acid
CID 66906397
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
dimethyl 3,4-bis[(3-hydroxyphenyl)methoxy]benzene-1,2-dicarboxylate
CID 139783928
5-amino-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 43379967
2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid
CID 87770445
CID 174876749
CID 174876749

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid?
The IUPAC name of 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid (CID 139784070) is 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid.
What is the SMILES notation for 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid?
The canonical SMILES for 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid is O=C(O)c1ccc(OCc2cccc(Oc3ccccc3)c2)c(OCc2cccc(Oc3ccccc3)c2)c1C(=O)O.
What is the InChIKey of 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid?
The InChIKey is VEHRLEGLCLSFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O8/c35-33(36)29-17-18-30(39-21-23-9-7-15-27(19-23)41-25-11-3-1-4-12-25)32(31(29)34(37)38)40-22-24-10-8-16-28(20-24)42-26-13-5-2-6-14-26/h1-20H,21-22H2,(H,35,36)(H,37,38).
What are the key properties of 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid?
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid has a molecular weight of 562.57 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid is sourced from PubChem (CID 139784070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).