methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate

C22H26ClNO3 — CID 18925334

IUPACmethyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate
SMILESCOC(=O)C(c1ccc(OCc2ccccc2Cl)cn1)C1CCCCCC1
InChIInChI=1S/C22H26ClNO3/c1-26-22(25)21(16-8-4-2-3-5-9-16)20-13-12-18(14-24-20)27-15-17-10-6-7-11-19(17)23/h6-7,10-14,16,21H,2-5,8-9,15H2,1H3
InChIKeyMDZYLPMZNKOKOJ-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.54
Rot. Bonds6

About methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate

methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate (PubChem CID 18925334) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate
PubChem CID18925334
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Namemethyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate
SMILESCOC(=O)C(c1ccc(OCc2ccccc2Cl)cn1)C1CCCCCC1
InChIInChI=1S/C22H26ClNO3/c1-26-22(25)21(16-8-4-2-3-5-9-16)20-13-12-18(14-24-20)27-15-17-10-6-7-11-19(17)23/h6-7,10-14,16,21H,2-5,8-9,15H2,1H3
InChIKeyMDZYLPMZNKOKOJ-UHFFFAOYSA-N
XLogP5.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate?
The IUPAC name of methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate (CID 18925334) is methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate.
What is the SMILES notation for methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate?
The canonical SMILES for methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate is COC(=O)C(c1ccc(OCc2ccccc2Cl)cn1)C1CCCCCC1.
What is the InChIKey of methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate?
The InChIKey is MDZYLPMZNKOKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-26-22(25)21(16-8-4-2-3-5-9-16)20-13-12-18(14-24-20)27-15-17-10-6-7-11-19(17)23/h6-7,10-14,16,21H,2-5,8-9,15H2,1H3.
What are the key properties of methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate?
methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate has a molecular weight of 387.91 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-2-cycloheptylacetate is sourced from PubChem (CID 18925334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).