[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate

C14H11ClO3 — CID 54216308

IUPAC[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate
SMILESCc1ccc(-c2cc(Cl)ccc2OC(=O)O)cc1
InChIInChI=1S/C14H11ClO3/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)18-14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyPZKZDBBWDMPJKN-UHFFFAOYSA-N
MW262.69 g/mol
LogP4.37
Rot. Bonds2

About [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate

[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate (PubChem CID 54216308) has the molecular formula C14H11ClO3 and a molecular weight of 262.69 g/mol. Its IUPAC name is [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate
PubChem CID54216308
Molecular FormulaC14H11ClO3
Molecular Weight262.69 g/mol
Exact Mass262.04
IUPAC Name[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate
SMILESCc1ccc(-c2cc(Cl)ccc2OC(=O)O)cc1
InChIInChI=1S/C14H11ClO3/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)18-14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyPZKZDBBWDMPJKN-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 54.37
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) hydrogen carbonate
CID 22141660
[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate
CID 151936127
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233
(4-chloro-2-ethylphenyl) hydrogen carbonate
CID 67350098
2-(4-chlorophenyl)-1-[2-(4-chlorophenyl)-4-methylphenoxy]-4-methylbenzene
CID 23024265
[4-chloro-2-[4-(4-methylphenyl)quinazolin-2-yl]phenyl] acetate
CID 146165991
4-(5-chloro-2-methoxyphenyl)phthalic acid
CID 21072423
5-(5-chloro-2-methoxyphenyl)-2-fluorobenzoic acid
CID 53211125
[2-(3,5-dimethylphenyl)phenyl] hydrogen carbonate
CID 150346527
[4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid
CID 159259690
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
N-[3-(4-chlorophenyl)-4-methoxyphenyl]acetamide
CID 10636150

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate (CID 54216308) is [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate is Cc1ccc(-c2cc(Cl)ccc2OC(=O)O)cc1.
What is the InChIKey of [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate?
The InChIKey is PZKZDBBWDMPJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)18-14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate?
[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate has a molecular weight of 262.69 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 54216308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).