6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate

C32H39NO5 — CID 144792235

IUPAC6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate
SMILESCCCCOc1cc(C)c(-c2cccc3c2CCC3Oc2cc3c(cn2)CCO3)c(C)c1.CCOC(C)=O
InChIInChI=1S/C28H31NO3.C4H8O2/c1-4-5-12-30-21-14-18(2)28(19(3)15-21)24-8-6-7-23-22(24)9-10-25(23)32-27-16-26-20(17-29-27)11-13-31-26;1-3-6-4(2)5/h6-8,14-17,25H,4-5,9-13H2,1-3H3;3H2,1-2H3
InChIKeyRGKPAGVMTIHYIJ-UHFFFAOYSA-N
MW517.67 g/mol
LogP7.11
Rot. Bonds8

About 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate

6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate (PubChem CID 144792235) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate.

Molecular Properties

Compound Name6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate
PubChem CID144792235
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate
SMILESCCCCOc1cc(C)c(-c2cccc3c2CCC3Oc2cc3c(cn2)CCO3)c(C)c1.CCOC(C)=O
InChIInChI=1S/C28H31NO3.C4H8O2/c1-4-5-12-30-21-14-18(2)28(19(3)15-21)24-8-6-7-23-22(24)9-10-25(23)32-27-16-26-20(17-29-27)11-13-31-26;1-3-6-4(2)5/h6-8,14-17,25H,4-5,9-13H2,1-3H3;3H2,1-2H3
InChIKeyRGKPAGVMTIHYIJ-UHFFFAOYSA-N
XLogP7.11
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid
CID 123408230
2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 123213626
2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 123202231
2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 123198072
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
CID 144792289
acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine
CID 144792241
5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one
CID 52919103
methyl 2-[6-[[4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77360224
methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67814005
acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
CID 144792270
2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059185

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate?
The IUPAC name of 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate (CID 144792235) is 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate.
What is the SMILES notation for 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate?
The canonical SMILES for 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate is CCCCOc1cc(C)c(-c2cccc3c2CCC3Oc2cc3c(cn2)CCO3)c(C)c1.CCOC(C)=O.
What is the InChIKey of 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate?
The InChIKey is RGKPAGVMTIHYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3.C4H8O2/c1-4-5-12-30-21-14-18(2)28(19(3)15-21)24-8-6-7-23-22(24)9-10-25(23)32-27-16-26-20(17-29-27)11-13-31-26;1-3-6-4(2)5/h6-8,14-17,25H,4-5,9-13H2,1-3H3;3H2,1-2H3.
What are the key properties of 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate?
6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate has a molecular weight of 517.67 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate is sourced from PubChem (CID 144792235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).