4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate

C26H16O5-2 — CID 21441388

IUPAC4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate
SMILESO=C([O-])c1ccc(Oc2ccc(C(=O)[O-])c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C26H18O5/c27-25(28)21-13-11-19(15-23(21)17-7-3-1-4-8-17)31-20-12-14-22(26(29)30)24(16-20)18-9-5-2-6-10-18/h1-16H,(H,27,28)(H,29,30)/p-2
InChIKeyVRCUABMKGYUMMX-UHFFFAOYSA-L
MW408.41 g/mol
LogP3.54
Rot. Bonds6

About 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate

4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate (PubChem CID 21441388) has the molecular formula C26H16O5-2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate.

Molecular Properties

Compound Name4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate
PubChem CID21441388
Molecular FormulaC26H16O5-2
Molecular Weight408.41 g/mol
Exact Mass408.10
IUPAC Name4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate
SMILESO=C([O-])c1ccc(Oc2ccc(C(=O)[O-])c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C26H18O5/c27-25(28)21-13-11-19(15-23(21)17-7-3-1-4-8-17)31-20-12-14-22(26(29)30)24(16-20)18-9-5-2-6-10-18/h1-16H,(H,27,28)(H,29,30)/p-2
InChIKeyVRCUABMKGYUMMX-UHFFFAOYSA-L
XLogP3.54
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 4-hydroxy-2-phenylbenzoate
CID 69113981
disodium;4,5-diphenylphthalate
CID 134868371
4-(4-amino-3-phenylphenoxy)-2-phenylaniline
CID 69279475
azulene-1,3-dicarboxylate
CID 140764257
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
2-(4-phenoxyphenoxy)benzoate
CID 6946814
4-[4-(4-carbonochloridoylphenoxy)-3-phenylphenoxy]benzoyl chloride
CID 101011694
disodium;4-phenylphthalate
CID 134868344
2-amino-4-(2-phenylphenoxy)benzoic acid
CID 175030921
4-methoxy-N,2-diphenylbenzamide
CID 156739257
4-phenylthiophene-3-carboxylate
CID 6974416
dilithium;3-phenylphthalate
CID 130387255

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate?
The IUPAC name of 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate (CID 21441388) is 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate.
What is the SMILES notation for 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate?
The canonical SMILES for 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate is O=C([O-])c1ccc(Oc2ccc(C(=O)[O-])c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate?
The InChIKey is VRCUABMKGYUMMX-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H18O5/c27-25(28)21-13-11-19(15-23(21)17-7-3-1-4-8-17)31-20-12-14-22(26(29)30)24(16-20)18-9-5-2-6-10-18/h1-16H,(H,27,28)(H,29,30)/p-2.
What are the key properties of 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate?
4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate has a molecular weight of 408.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxylato-3-phenylphenoxy)-2-phenylbenzoate is sourced from PubChem (CID 21441388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).