2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid

C24H25NO4 — CID 21079276

IUPAC2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)CN(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C24H25NO4/c1-3-28-23-18-7-5-6-8-19(18)24(29-4-2)21-15-25(14-20(21)23)17-11-9-16(10-12-17)13-22(26)27/h5-12H,3-4,13-15H2,1-2H3,(H,26,27)
InChIKeyBJIFWRCDSZFABA-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.78
Rot. Bonds7

About 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid

2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 21079276) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID21079276
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)CN(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C24H25NO4/c1-3-28-23-18-7-5-6-8-19(18)24(29-4-2)21-15-25(14-20(21)23)17-11-9-16(10-12-17)13-22(26)27/h5-12H,3-4,13-15H2,1-2H3,(H,26,27)
InChIKeyBJIFWRCDSZFABA-UHFFFAOYSA-N
XLogP4.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(4,9-diethoxy-1-oxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 9931112
2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 10113722
2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10181299
2-(4-(4,9-Diethoxy-1,3-dioxo-1H-benzo[f]isoindol-2(3H)-yl)phenyl)acetic acid
CID 10223809
2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10276417
(4-(4,9-bis(ethyloxy)-1-oxo-1,3-dihydro-2H-benzo(f)isoindol-2-yl)-2-fluorophenyl)acetic acid
CID 16678098
{4-[4,9-Bis(ethyloxy)-6-fluoro-1,3-dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl]phenyl}acetic acid
CID 17747304
2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079274
2-[3-chloro-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079275
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid
CID 21079282
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid
CID 21079283
2-[4-(4,9-Dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079296

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid (CID 21079276) is 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid is CCOc1c2c(c(OCC)c3ccccc13)CN(c1ccc(CC(=O)O)cc1)C2.
What is the InChIKey of 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is BJIFWRCDSZFABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-28-23-18-7-5-6-8-19(18)24(29-4-2)21-15-25(14-20(21)23)17-11-9-16(10-12-17)13-22(26)27/h5-12H,3-4,13-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 391.47 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-diethoxy-1,3-dihydrobenzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 21079276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).