2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

C26H26N2O6 — CID 68692506

IUPAC2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(NC(C)=O)C(=O)O)cc1)C2
InChIInChI=1S/C26H26N2O6/c1-4-33-23-18-8-6-7-9-19(18)24(34-5-2)21-20(23)14-28(25(21)30)17-12-10-16(11-13-17)22(26(31)32)27-15(3)29/h6-13,22H,4-5,14H2,1-3H3,(H,27,29)(H,31,32)
InChIKeyIYPOUSZRKDURIQ-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.06
Rot. Bonds8

About 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 68692506) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID68692506
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(NC(C)=O)C(=O)O)cc1)C2
InChIInChI=1S/C26H26N2O6/c1-4-33-23-18-8-6-7-9-19(18)24(34-5-2)21-20(23)14-28(25(21)30)17-12-10-16(11-13-17)22(26(31)32)27-15(3)29/h6-13,22H,4-5,14H2,1-3H3,(H,27,29)(H,31,32)
InChIKeyIYPOUSZRKDURIQ-UHFFFAOYSA-N
XLogP4.06
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 68692506) is 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(NC(C)=O)C(=O)O)cc1)C2.
What is the InChIKey of 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is IYPOUSZRKDURIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-4-33-23-18-8-6-7-9-19(18)24(34-5-2)21-20(23)14-28(25(21)30)17-12-10-16(11-13-17)22(26(31)32)27-15(3)29/h6-13,22H,4-5,14H2,1-3H3,(H,27,29)(H,31,32).
What are the key properties of 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 462.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 68692506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).