[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate

C21H16O6 — CID 175006580

IUPAC[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate
SMILESO=C(O)Oc1ccccc1Cc1cccc(OC(=O)Oc2ccccc2)c1
InChIInChI=1S/C21H16O6/c22-20(23)27-19-12-5-4-8-16(19)13-15-7-6-11-18(14-15)26-21(24)25-17-9-2-1-3-10-17/h1-12,14H,13H2,(H,22,23)
InChIKeyULCUHLQHTMYRDA-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.91
Rot. Bonds5

About [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate

[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate (PubChem CID 175006580) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate.

Molecular Properties

Compound Name[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate
PubChem CID175006580
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate
SMILESO=C(O)Oc1ccccc1Cc1cccc(OC(=O)Oc2ccccc2)c1
InChIInChI=1S/C21H16O6/c22-20(23)27-19-12-5-4-8-16(19)13-15-7-6-11-18(14-15)26-21(24)25-17-9-2-1-3-10-17/h1-12,14H,13H2,(H,22,23)
InChIKeyULCUHLQHTMYRDA-UHFFFAOYSA-N
XLogP4.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzylphenoxy)-2-oxoacetic acid
CID 141025614
(2-benzylphenyl) 2-(3-bromophenoxy)acetate
CID 7935105
bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate
CID 141423596
N'-[2-(2-benzylphenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 7943215
diphenyl carbonate;phenyl acetate
CID 90936233
1-benzyl-2-phenoxybenzene;phosphane
CID 174871749
ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one
CID 159390403
(2-methylphenyl) 2-(3-phenoxyphenyl)acetate
CID 91335727
[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
CID 67797806
[2-(2,2-dichloroethyl)phenyl] hydrogen carbonate
CID 66742586
(2-ethoxyphenyl)methyl phenyl carbonate
CID 69009806
bis(3-but-2-ynylphenyl) carbonate
CID 57023323

Frequently Asked Questions

What is the IUPAC name of [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate?
The IUPAC name of [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate (CID 175006580) is [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate.
What is the SMILES notation for [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate?
The canonical SMILES for [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate is O=C(O)Oc1ccccc1Cc1cccc(OC(=O)Oc2ccccc2)c1.
What is the InChIKey of [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate?
The InChIKey is ULCUHLQHTMYRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6/c22-20(23)27-19-12-5-4-8-16(19)13-15-7-6-11-18(14-15)26-21(24)25-17-9-2-1-3-10-17/h1-12,14H,13H2,(H,22,23).
What are the key properties of [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate?
[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate has a molecular weight of 364.35 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate is sourced from PubChem (CID 175006580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).