methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate

C25H29NO6 — CID 163268102

IUPACmethyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate
SMILESCCCC(C(=O)OC)N1C(=O)c2cc(OCc3ccccc3)ccc2C12CC2.COC=O
InChIInChI=1S/C23H25NO4.C2H4O2/c1-3-7-20(22(26)27-2)24-21(25)18-14-17(10-11-19(18)23(24)12-13-23)28-15-16-8-5-4-6-9-16;1-4-2-3/h4-6,8-11,14,20H,3,7,12-13,15H2,1-2H3;2H,1H3
InChIKeyIKTAWSMNDWDRAG-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.84
Rot. Bonds8

About methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate

methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate (PubChem CID 163268102) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate.

Molecular Properties

Compound Namemethyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate
PubChem CID163268102
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namemethyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate
SMILESCCCC(C(=O)OC)N1C(=O)c2cc(OCc3ccccc3)ccc2C12CC2.COC=O
InChIInChI=1S/C23H25NO4.C2H4O2/c1-3-7-20(22(26)27-2)24-21(25)18-14-17(10-11-19(18)23(24)12-13-23)28-15-16-8-5-4-6-9-16;1-4-2-3/h4-6,8-11,14,20H,3,7,12-13,15H2,1-2H3;2H,1H3
InChIKeyIKTAWSMNDWDRAG-UHFFFAOYSA-N
XLogP3.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-(4-phenylmethoxyphenoxy)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate?
The IUPAC name of methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate (CID 163268102) is methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate.
What is the SMILES notation for methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate?
The canonical SMILES for methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate is CCCC(C(=O)OC)N1C(=O)c2cc(OCc3ccccc3)ccc2C12CC2.COC=O.
What is the InChIKey of methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate?
The InChIKey is IKTAWSMNDWDRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4.C2H4O2/c1-3-7-20(22(26)27-2)24-21(25)18-14-17(10-11-19(18)23(24)12-13-23)28-15-16-8-5-4-6-9-16;1-4-2-3/h4-6,8-11,14,20H,3,7,12-13,15H2,1-2H3;2H,1H3.
What are the key properties of methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate?
methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate has a molecular weight of 439.51 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;methyl 2-(3'-oxo-5'-phenylmethoxyspiro[cyclopropane-1,1'-isoindole]-2'-yl)pentanoate is sourced from PubChem (CID 163268102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).