(4-methyl-2-phenylphenyl) hydrogen carbonate

C14H12O3 — CID 22141660

IUPAC(4-methyl-2-phenylphenyl) hydrogen carbonate
SMILESCc1ccc(OC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C14H12O3/c1-10-7-8-13(17-14(15)16)12(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKeyXPTDVSUXQWBUFO-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.72
Rot. Bonds2

About (4-methyl-2-phenylphenyl) hydrogen carbonate

(4-methyl-2-phenylphenyl) hydrogen carbonate (PubChem CID 22141660) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (4-methyl-2-phenylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-methyl-2-phenylphenyl) hydrogen carbonate
PubChem CID22141660
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name(4-methyl-2-phenylphenyl) hydrogen carbonate
SMILESCc1ccc(OC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C14H12O3/c1-10-7-8-13(17-14(15)16)12(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKeyXPTDVSUXQWBUFO-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-phenylphenyl) carbamate
CID 68986573
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233
[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate
CID 151936127
[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate
CID 54216308
(4-methyl-2-phenylphenyl) hydrogen sulfate
CID 68929282
[2-(3,5-dimethylphenyl)phenyl] hydrogen carbonate
CID 150346527
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
carboxy 4-methyl-2-phenylbenzoate
CID 87382013
(2,4-diphenylphenyl) acetate
CID 57057849
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
(4-methylphenyl)-(4-methyl-2-phenylphenoxy)phosphinic acid
CID 87624270
(5-methyl-2-phenylphenyl) 2,2-dimethylpropanoate
CID 135044858

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenylphenyl) hydrogen carbonate?
The IUPAC name of (4-methyl-2-phenylphenyl) hydrogen carbonate (CID 22141660) is (4-methyl-2-phenylphenyl) hydrogen carbonate.
What is the SMILES notation for (4-methyl-2-phenylphenyl) hydrogen carbonate?
The canonical SMILES for (4-methyl-2-phenylphenyl) hydrogen carbonate is Cc1ccc(OC(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of (4-methyl-2-phenylphenyl) hydrogen carbonate?
The InChIKey is XPTDVSUXQWBUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-10-7-8-13(17-14(15)16)12(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16).
What are the key properties of (4-methyl-2-phenylphenyl) hydrogen carbonate?
(4-methyl-2-phenylphenyl) hydrogen carbonate has a molecular weight of 228.25 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenylphenyl) hydrogen carbonate is sourced from PubChem (CID 22141660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).