ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate

C28H31NO5 — CID 91538362

IUPACethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)OCC)cc1)C2
InChIInChI=1S/C28H31NO5/c1-4-15-33-26-21-9-7-8-10-22(21)27(34-16-5-2)25-23(26)18-29(28(25)31)20-13-11-19(12-14-20)17-24(30)32-6-3/h7-14H,4-6,15-18H2,1-3H3
InChIKeyHIXKSBNZFIEUPF-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.68
Rot. Bonds10

About ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate

ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate (PubChem CID 91538362) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
PubChem CID91538362
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Nameethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)OCC)cc1)C2
InChIInChI=1S/C28H31NO5/c1-4-15-33-26-21-9-7-8-10-22(21)27(34-16-5-2)25-23(26)18-29(28(25)31)20-13-11-19(12-14-20)17-24(30)32-6-3/h7-14H,4-6,15-18H2,1-3H3
InChIKeyHIXKSBNZFIEUPF-UHFFFAOYSA-N
XLogP5.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate with MolForge

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Related Compounds

[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69117021
2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 21079339
ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 58231501
[2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91495428
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 24739362
[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69117001
2-[4-(1-oxo-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079313
ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549942
ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 59243483
ethyl 2-[3-chloro-4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate;ethyl 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 86640085
ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
CID 67889654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate (CID 91538362) is ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate is CCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)OCC)cc1)C2.
What is the InChIKey of ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The InChIKey is HIXKSBNZFIEUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-4-15-33-26-21-9-7-8-10-22(21)27(34-16-5-2)25-23(26)18-29(28(25)31)20-13-11-19(12-14-20)17-24(30)32-6-3/h7-14H,4-6,15-18H2,1-3H3.
What are the key properties of ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate has a molecular weight of 461.56 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 91538362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).