methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate

C23H20ClNO4 — CID 166572523

IUPACmethyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate
SMILESCOC(=O)c1ccccc1OC(=O)NCCc1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C23H20ClNO4/c1-28-22(26)19-9-5-6-10-21(19)29-23(27)25-14-13-17-11-12-18(24)15-20(17)16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,25,27)
InChIKeyJPNVAXBZBVJDJO-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.12
Rot. Bonds6

About methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate

methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate (PubChem CID 166572523) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate
PubChem CID166572523
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Namemethyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate
SMILESCOC(=O)c1ccccc1OC(=O)NCCc1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C23H20ClNO4/c1-28-22(26)19-9-5-6-10-21(19)29-23(27)25-14-13-17-11-12-18(24)15-20(17)16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,25,27)
InChIKeyJPNVAXBZBVJDJO-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate?
The IUPAC name of methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate (CID 166572523) is methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate.
What is the SMILES notation for methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate?
The canonical SMILES for methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate is COC(=O)c1ccccc1OC(=O)NCCc1ccc(Cl)cc1-c1ccccc1.
What is the InChIKey of methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate?
The InChIKey is JPNVAXBZBVJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-28-22(26)19-9-5-6-10-21(19)29-23(27)25-14-13-17-11-12-18(24)15-20(17)16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,25,27).
What are the key properties of methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate?
methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate has a molecular weight of 409.87 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloro-2-phenylphenyl)ethylcarbamoyloxy]benzoate is sourced from PubChem (CID 166572523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).