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

C26H27NO5 — CID 10181299

IUPAC2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C26H27NO5/c1-3-13-31-24-19-7-5-6-8-20(19)25(32-14-4-2)23-21(24)16-27(26(23)30)18-11-9-17(10-12-18)15-22(28)29/h5-12H,3-4,13-16H2,1-2H3,(H,28,29)
InChIKeyVBNVZRRAFYGCKK-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.20
Rot. Bonds9

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

2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 10181299) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID10181299
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C26H27NO5/c1-3-13-31-24-19-7-5-6-8-20(19)25(32-14-4-2)23-21(24)16-27(26(23)30)18-11-9-17(10-12-18)15-22(28)29/h5-12H,3-4,13-16H2,1-2H3,(H,28,29)
InChIKeyVBNVZRRAFYGCKK-UHFFFAOYSA-N
XLogP5.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(benzenesulfonyl)-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetamide
CID 5312130
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide
CID 10120328
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 10189261
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide
CID 44453376
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide
CID 44453545
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenoxyacetamide
CID 44453656
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 44454020
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 44454021
2-(2-chlorophenyl)-N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropyl)acetamide
CID 53319154
N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropyl)-2-(2-methoxyphenyl)acetamide
CID 53323099
N-(4-(4,9-bis(difluoromethoxy)-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylphenethyl)-2-(2-methoxyphenyl)acetamide
CID 53324453
3-(2-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylamino)-2-oxoethyl)-4-methoxybenzoic acid
CID 53325764

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 10181299) is 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2.
What is the InChIKey of 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is VBNVZRRAFYGCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-13-31-24-19-7-5-6-8-20(19)25(32-14-4-2)23-21(24)16-27(26(23)30)18-11-9-17(10-12-18)15-22(28)29/h5-12H,3-4,13-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 433.50 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 10181299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).