butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate

C24H27NO6 — CID 67467053

IUPACbutyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Oc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C24H27NO6/c1-4-5-13-30-23(27)24(11-12-24)31-20-16(9-10-19(28-2)21(20)29-3)15-7-6-8-17-18(15)14-25-22(17)26/h6-10H,4-5,11-14H2,1-3H3,(H,25,26)
InChIKeyYGFOSOXTGIJLAZ-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.87
Rot. Bonds9

About butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate

butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate (PubChem CID 67467053) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate
PubChem CID67467053
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namebutyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Oc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C24H27NO6/c1-4-5-13-30-23(27)24(11-12-24)31-20-16(9-10-19(28-2)21(20)29-3)15-7-6-8-17-18(15)14-25-22(17)26/h6-10H,4-5,11-14H2,1-3H3,(H,25,26)
InChIKeyYGFOSOXTGIJLAZ-UHFFFAOYSA-N
XLogP3.87
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate?
The IUPAC name of butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate (CID 67467053) is butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate.
What is the SMILES notation for butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate?
The canonical SMILES for butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate is CCCCOC(=O)C1(Oc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CC1.
What is the InChIKey of butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate?
The InChIKey is YGFOSOXTGIJLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-4-5-13-30-23(27)24(11-12-24)31-20-16(9-10-19(28-2)21(20)29-3)15-7-6-8-17-18(15)14-25-22(17)26/h6-10H,4-5,11-14H2,1-3H3,(H,25,26).
What are the key properties of butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate?
butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 67467053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).