methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate

C21H16O6 — CID 70006981

IUPACmethyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate
SMILESCOC(=O)c1c(-c2ccccc2)ccc(O)c1OC(=O)Oc1ccccc1
InChIInChI=1S/C21H16O6/c1-25-20(23)18-16(14-8-4-2-5-9-14)12-13-17(22)19(18)27-21(24)26-15-10-6-3-7-11-15/h2-13,22H,1H3
InChIKeyRQTRLMITBBWLPW-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.42
Rot. Bonds4

About methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate

methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate (PubChem CID 70006981) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate
PubChem CID70006981
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Namemethyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate
SMILESCOC(=O)c1c(-c2ccccc2)ccc(O)c1OC(=O)Oc1ccccc1
InChIInChI=1S/C21H16O6/c1-25-20(23)18-16(14-8-4-2-5-9-14)12-13-17(22)19(18)27-21(24)26-15-10-6-3-7-11-15/h2-13,22H,1H3
InChIKeyRQTRLMITBBWLPW-UHFFFAOYSA-N
XLogP4.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
(2,6-diphenylphenyl) methyl carbonate
CID 121292231
1-(2,3-dihydroxy-6-phenylphenyl)ethanone
CID 173305847
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 2-bromo-6-phenylbenzoate
CID 13352656
6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid
CID 174378946
diphenyl carbonate;ethane;molecular iodine
CID 159087497
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate?
The IUPAC name of methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate (CID 70006981) is methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate.
What is the SMILES notation for methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate?
The canonical SMILES for methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate is COC(=O)c1c(-c2ccccc2)ccc(O)c1OC(=O)Oc1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate?
The InChIKey is RQTRLMITBBWLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6/c1-25-20(23)18-16(14-8-4-2-5-9-14)12-13-17(22)19(18)27-21(24)26-15-10-6-3-7-11-15/h2-13,22H,1H3.
What are the key properties of methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate?
methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate has a molecular weight of 364.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate is sourced from PubChem (CID 70006981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).