[(4-methylphenyl)-phenylmethyl] phenyl carbonate

C21H18O3 — CID 23655369

IUPAC[(4-methylphenyl)-phenylmethyl] phenyl carbonate
SMILESCc1ccc(C(OC(=O)Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18O3/c1-16-12-14-18(15-13-16)20(17-8-4-2-5-9-17)24-21(22)23-19-10-6-3-7-11-19/h2-15,20H,1H3
InChIKeySBJTVVZPABTVKI-UHFFFAOYSA-N
MW318.37 g/mol
LogP5.30
Rot. Bonds4

About [(4-methylphenyl)-phenylmethyl] phenyl carbonate

[(4-methylphenyl)-phenylmethyl] phenyl carbonate (PubChem CID 23655369) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(4-methylphenyl)-phenylmethyl] phenyl carbonate.

Molecular Properties

Compound Name[(4-methylphenyl)-phenylmethyl] phenyl carbonate
PubChem CID23655369
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name[(4-methylphenyl)-phenylmethyl] phenyl carbonate
SMILESCc1ccc(C(OC(=O)Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18O3/c1-16-12-14-18(15-13-16)20(17-8-4-2-5-9-17)24-21(22)23-19-10-6-3-7-11-19/h2-15,20H,1H3
InChIKeySBJTVVZPABTVKI-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
1-(N-methylanilino)ethyl (4-methylphenyl) carbonate
CID 70631980
[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate
CID 71619878
(2-hydroxy-1,2-diphenylethyl) phenyl carbonate
CID 139623038
benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
bis(4-methylphenyl) carbonate;ethane
CID 145416039
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
CID 158672507

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-phenylmethyl] phenyl carbonate?
The IUPAC name of [(4-methylphenyl)-phenylmethyl] phenyl carbonate (CID 23655369) is [(4-methylphenyl)-phenylmethyl] phenyl carbonate.
What is the SMILES notation for [(4-methylphenyl)-phenylmethyl] phenyl carbonate?
The canonical SMILES for [(4-methylphenyl)-phenylmethyl] phenyl carbonate is Cc1ccc(C(OC(=O)Oc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)-phenylmethyl] phenyl carbonate?
The InChIKey is SBJTVVZPABTVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-16-12-14-18(15-13-16)20(17-8-4-2-5-9-17)24-21(22)23-19-10-6-3-7-11-19/h2-15,20H,1H3.
What are the key properties of [(4-methylphenyl)-phenylmethyl] phenyl carbonate?
[(4-methylphenyl)-phenylmethyl] phenyl carbonate has a molecular weight of 318.37 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-phenylmethyl] phenyl carbonate is sourced from PubChem (CID 23655369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).