[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate

C25H25NO5 — CID 69117021

IUPAC[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
SMILESCCCOc1c2c(c(OCC)c3ccccc13)CN(c1ccc(OC(C)=O)cc1)C2=O
InChIInChI=1S/C25H25NO5/c1-4-14-30-24-20-9-7-6-8-19(20)23(29-5-2)21-15-26(25(28)22(21)24)17-10-12-18(13-11-17)31-16(3)27/h6-13H,4-5,14-15H2,1-3H3
InChIKeyTWSAYJZKDPZFTQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.11
Rot. Bonds7

About [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate

[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate (PubChem CID 69117021) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
PubChem CID69117021
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
SMILESCCCOc1c2c(c(OCC)c3ccccc13)CN(c1ccc(OC(C)=O)cc1)C2=O
InChIInChI=1S/C25H25NO5/c1-4-14-30-24-20-9-7-6-8-19(20)23(29-5-2)21-15-26(25(28)22(21)24)17-10-12-18(13-11-17)31-16(3)27/h6-13H,4-5,14-15H2,1-3H3
InChIKeyTWSAYJZKDPZFTQ-UHFFFAOYSA-N
XLogP5.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69117001
[4-(6-chloro-4,9-diethoxy-1-oxo-3H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69116248
ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91538362
2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 24739362
2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 21079339
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid
CID 16678098
[4-(4-methoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69436917
2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 68692506
[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
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid
CID 67353872
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide
CID 10121466
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-[4-(2-methylpropyl)phenyl]acetamide
CID 10189185

Frequently Asked Questions

What is the IUPAC name of [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate (CID 69117021) is [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate is CCCOc1c2c(c(OCC)c3ccccc13)CN(c1ccc(OC(C)=O)cc1)C2=O.
What is the InChIKey of [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate?
The InChIKey is TWSAYJZKDPZFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-4-14-30-24-20-9-7-6-8-19(20)23(29-5-2)21-15-26(25(28)22(21)24)17-10-12-18(13-11-17)31-16(3)27/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate?
[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate has a molecular weight of 419.48 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 69117021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).