bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate

C38H34O8 — CID 142703345

IUPACbis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate
SMILESO=C(OCC(O)COc1ccccc1-c1ccccc1)c1ccccc1C(=O)OCC(O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C38H34O8/c39-29(23-43-35-21-11-9-17-31(35)27-13-3-1-4-14-27)25-45-37(41)33-19-7-8-20-34(33)38(42)46-26-30(40)24-44-36-22-12-10-18-32(36)28-15-5-2-6-16-28/h1-22,29-30,39-40H,23-26H2
InChIKeyYLXLEDCMDOFPOA-UHFFFAOYSA-N
MW618.68 g/mol
LogP6.21
Rot. Bonds14

About bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate

bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate (PubChem CID 142703345) has the molecular formula C38H34O8 and a molecular weight of 618.68 g/mol. Its IUPAC name is bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate
PubChem CID142703345
Molecular FormulaC38H34O8
Molecular Weight618.68 g/mol
Exact Mass618.23
IUPAC Namebis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate
SMILESO=C(OCC(O)COc1ccccc1-c1ccccc1)c1ccccc1C(=O)OCC(O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C38H34O8/c39-29(23-43-35-21-11-9-17-31(35)27-13-3-1-4-14-27)25-45-37(41)33-19-7-8-20-34(33)38(42)46-26-30(40)24-44-36-22-12-10-18-32(36)28-15-5-2-6-16-28/h1-22,29-30,39-40H,23-26H2
InChIKeyYLXLEDCMDOFPOA-UHFFFAOYSA-N
XLogP6.21
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-2-hydroxy-3-(2-phenylphenoxy)propyl] prop-2-enoate
CID 129405839
(2R)-1-chloro-3-(2-phenylphenoxy)propan-2-ol
CID 124571669
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
CID 71171913
ethane;(2-hydroxy-3-naphthalen-1-yloxypropyl) naphthalene-1-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-1-carboxylate;propane
CID 167639567
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
CID 125468371
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
1-(2,2-difluoroethoxy)-2-phenylbenzene
CID 19593759
3-(hydroxymethyl)-2-methylidene-4-(2-phenylphenoxy)butanoic acid
CID 118471959
1-amino-4-(2-phenylphenoxy)butan-2-ol
CID 64812948
2-methylpropyl 2-(2-hydroxy-3-pyridin-2-ylsulfanylpropoxy)benzoate
CID 67907220
1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
CID 21162592
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol
CID 43842332

Frequently Asked Questions

What is the IUPAC name of bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate (CID 142703345) is bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate is O=C(OCC(O)COc1ccccc1-c1ccccc1)c1ccccc1C(=O)OCC(O)COc1ccccc1-c1ccccc1.
What is the InChIKey of bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate?
The InChIKey is YLXLEDCMDOFPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O8/c39-29(23-43-35-21-11-9-17-31(35)27-13-3-1-4-14-27)25-45-37(41)33-19-7-8-20-34(33)38(42)46-26-30(40)24-44-36-22-12-10-18-32(36)28-15-5-2-6-16-28/h1-22,29-30,39-40H,23-26H2.
What are the key properties of bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate?
bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate has a molecular weight of 618.68 g/mol, XLogP of 6.21, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 142703345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).