cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate

C25H26O6 — CID 67464188

IUPACcyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OC2(C(=O)OCC3CC3)CC2)c1OC
InChIInChI=1S/C25H26O6/c1-28-21-10-8-19(17-5-7-18-16(13-17)6-9-20(18)26)22(23(21)29-2)31-25(11-12-25)24(27)30-14-15-3-4-15/h5,7-8,10,13,15H,3-4,6,9,11-12,14H2,1-2H3
InChIKeyBQVMNPWZNSKVOW-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.36
Rot. Bonds8

About cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate

cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate (PubChem CID 67464188) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate
PubChem CID67464188
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Namecyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OC2(C(=O)OCC3CC3)CC2)c1OC
InChIInChI=1S/C25H26O6/c1-28-21-10-8-19(17-5-7-18-16(13-17)6-9-20(18)26)22(23(21)29-2)31-25(11-12-25)24(27)30-14-15-3-4-15/h5,7-8,10,13,15H,3-4,6,9,11-12,14H2,1-2H3
InChIKeyBQVMNPWZNSKVOW-UHFFFAOYSA-N
XLogP4.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate?
The IUPAC name of cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate (CID 67464188) is cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OC2(C(=O)OCC3CC3)CC2)c1OC.
What is the InChIKey of cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate?
The InChIKey is BQVMNPWZNSKVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-28-21-10-8-19(17-5-7-18-16(13-17)6-9-20(18)26)22(23(21)29-2)31-25(11-12-25)24(27)30-14-15-3-4-15/h5,7-8,10,13,15H,3-4,6,9,11-12,14H2,1-2H3.
What are the key properties of cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate?
cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 67464188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).