ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate

C26H27NO5 — CID 91421872

IUPACethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cc3c(OCC)c4ccccc4c(OCC)c3c2O)cc1
InChIInChI=1S/C26H27NO5/c1-4-30-22(28)15-17-11-13-18(14-12-17)27-16-21-23(26(27)29)25(32-6-3)20-10-8-7-9-19(20)24(21)31-5-2/h7-14,16,29H,4-6,15H2,1-3H3
InChIKeySHKJEGTUTWMRGG-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.39
Rot. Bonds8

About ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate

ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate (PubChem CID 91421872) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate
PubChem CID91421872
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nameethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cc3c(OCC)c4ccccc4c(OCC)c3c2O)cc1
InChIInChI=1S/C26H27NO5/c1-4-30-22(28)15-17-11-13-18(14-12-17)27-16-21-23(26(27)29)25(32-6-3)20-10-8-7-9-19(20)24(21)31-5-2/h7-14,16,29H,4-6,15H2,1-3H3
InChIKeySHKJEGTUTWMRGG-UHFFFAOYSA-N
XLogP5.39
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
CID 123842977
2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 91006952
ethyl 2-phenylacetate
CID 7590
2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 91598460
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91538362
ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 143759231
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid
CID 90984909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate (CID 91421872) is ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-n2cc3c(OCC)c4ccccc4c(OCC)c3c2O)cc1.
What is the InChIKey of ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate?
The InChIKey is SHKJEGTUTWMRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-4-30-22(28)15-17-11-13-18(14-12-17)27-16-21-23(26(27)29)25(32-6-3)20-10-8-7-9-19(20)24(21)31-5-2/h7-14,16,29H,4-6,15H2,1-3H3.
What are the key properties of ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate?
ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate has a molecular weight of 433.50 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 91421872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).