[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate

C16H16O4 — CID 90300524

IUPAC[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate
SMILESCOC(Cc1ccccc1)c1ccccc1OC(=O)O
InChIInChI=1S/C16H16O4/c1-19-15(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-16(17)18/h2-10,15H,11H2,1H3,(H,17,18)
InChIKeyWNXRWJXSIUFRQE-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.67
Rot. Bonds5

About [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate

[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate (PubChem CID 90300524) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate
PubChem CID90300524
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate
SMILESCOC(Cc1ccccc1)c1ccccc1OC(=O)O
InChIInChI=1S/C16H16O4/c1-19-15(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-16(17)18/h2-10,15H,11H2,1H3,(H,17,18)
InChIKeyWNXRWJXSIUFRQE-UHFFFAOYSA-N
XLogP3.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxypropyl)phenyl] hydrogen carbonate
CID 90300699
2-methoxy-3-phenylpropanethioic S-acid
CID 154225885
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate
CID 19379220
1-(1-bromo-2-phenylethyl)-2-methoxybenzene
CID 63017425
1-[2-(2-methoxyethoxy)phenyl]-2-phenylethanol
CID 104658697
2-[2-(1,2-dimethoxyethyl)phenyl]-2-hydroxyacetic acid
CID 117353042
methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate
CID 70399906
3-(4-ethoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 82094741
[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate
CID 150186373
(2R)-3-(4-fluorophenyl)-2-(2-methoxyphenyl)propanoic acid
CID 42051191
[2-(2,2-dichloroethyl)phenyl] hydrogen carbonate
CID 66742586

Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate?
The IUPAC name of [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate (CID 90300524) is [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate is COC(Cc1ccccc1)c1ccccc1OC(=O)O.
What is the InChIKey of [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate?
The InChIKey is WNXRWJXSIUFRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-19-15(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-16(17)18/h2-10,15H,11H2,1H3,(H,17,18).
What are the key properties of [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate?
[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate has a molecular weight of 272.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 90300524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).