methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C21H20Cl2N2O5 — CID 67367801

IUPACmethyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCc3cc(Cl)ccc3Cl)=C2C1
InChIInChI=1S/C21H20Cl2N2O5/c1-29-19(27)7-5-17(21(24)28)25-9-12-2-6-18(26)20(15(12)10-25)30-11-13-8-14(22)3-4-16(13)23/h2-4,6,8-9,17H,5,7,10-11H2,1H3,(H2,24,28)
InChIKeyDAXWHJZDCLTFJU-UHFFFAOYSA-N
MW451.31 g/mol
LogP2.91
Rot. Bonds8

About methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67367801) has the molecular formula C21H20Cl2N2O5 and a molecular weight of 451.31 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67367801
Molecular FormulaC21H20Cl2N2O5
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Namemethyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCc3cc(Cl)ccc3Cl)=C2C1
InChIInChI=1S/C21H20Cl2N2O5/c1-29-19(27)7-5-17(21(24)28)25-9-12-2-6-18(26)20(15(12)10-25)30-11-13-8-14(22)3-4-16(13)23/h2-4,6,8-9,17H,5,7,10-11H2,1H3,(H2,24,28)
InChIKeyDAXWHJZDCLTFJU-UHFFFAOYSA-N
XLogP2.91
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67367801) is methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCc3cc(Cl)ccc3Cl)=C2C1.
What is the InChIKey of methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is DAXWHJZDCLTFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5/c1-29-19(27)7-5-17(21(24)28)25-9-12-2-6-18(26)20(15(12)10-25)30-11-13-8-14(22)3-4-16(13)23/h2-4,6,8-9,17H,5,7,10-11H2,1H3,(H2,24,28).
What are the key properties of methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 451.31 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67367801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).