diphenyl carbonate;phenol;1-phenylpropane-1,1-diol

C28H28O6 — CID 174410153

IUPACdiphenyl carbonate;phenol;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=C(Oc1ccccc1)Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C13H10O3.C9H12O2.C6H6O/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2-9(10,11)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h1-10H;3-7,10-11H,2H2,1H3;1-5,7H
InChIKeyDXNHFHVGKDRBJD-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.89
Rot. Bonds4

About diphenyl carbonate;phenol;1-phenylpropane-1,1-diol

diphenyl carbonate;phenol;1-phenylpropane-1,1-diol (PubChem CID 174410153) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is diphenyl carbonate;phenol;1-phenylpropane-1,1-diol.

Molecular Properties

Compound Namediphenyl carbonate;phenol;1-phenylpropane-1,1-diol
PubChem CID174410153
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Namediphenyl carbonate;phenol;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=C(Oc1ccccc1)Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C13H10O3.C9H12O2.C6H6O/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2-9(10,11)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h1-10H;3-7,10-11H,2H2,1H3;1-5,7H
InChIKeyDXNHFHVGKDRBJD-UHFFFAOYSA-N
XLogP5.89
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol
CID 174730907
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
CID 174749321
bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612
diphenyl carbonate;ethoxyethane
CID 67230205
dimethyl carbonate;methanol;methyl phenyl carbonate;phenol
CID 158199044
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-(4-hydroxyphenyl)phenyl] phenyl carbonate
CID 146436469
(1-ethoxy-1-phenylpropyl) phenyl carbonate
CID 118088650
phenol;phenyl hydrogen carbonate
CID 23470013
diphenyl carbonate;ethane;molecular iodine
CID 159087497

Frequently Asked Questions

What is the IUPAC name of diphenyl carbonate;phenol;1-phenylpropane-1,1-diol?
The IUPAC name of diphenyl carbonate;phenol;1-phenylpropane-1,1-diol (CID 174410153) is diphenyl carbonate;phenol;1-phenylpropane-1,1-diol.
What is the SMILES notation for diphenyl carbonate;phenol;1-phenylpropane-1,1-diol?
The canonical SMILES for diphenyl carbonate;phenol;1-phenylpropane-1,1-diol is CCC(O)(O)c1ccccc1.O=C(Oc1ccccc1)Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of diphenyl carbonate;phenol;1-phenylpropane-1,1-diol?
The InChIKey is DXNHFHVGKDRBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3.C9H12O2.C6H6O/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2-9(10,11)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h1-10H;3-7,10-11H,2H2,1H3;1-5,7H.
What are the key properties of diphenyl carbonate;phenol;1-phenylpropane-1,1-diol?
diphenyl carbonate;phenol;1-phenylpropane-1,1-diol has a molecular weight of 460.53 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl carbonate;phenol;1-phenylpropane-1,1-diol is sourced from PubChem (CID 174410153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).