2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid

C27H27NO6 — CID 68859568

IUPAC2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid
SMILESCCCOc1cc2cccc(OCCC)c2c2c1C(=O)N(c1ccc(CC(=O)O)cc1C)C2=O
InChIInChI=1S/C27H27NO6/c1-4-11-33-20-8-6-7-18-15-21(34-12-5-2)24-25(23(18)20)27(32)28(26(24)31)19-10-9-17(13-16(19)3)14-22(29)30/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H,29,30)
InChIKeyHIJLDDFSCZQYKZ-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.15
Rot. Bonds9

About 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid

2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid (PubChem CID 68859568) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid
PubChem CID68859568
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid
SMILESCCCOc1cc2cccc(OCCC)c2c2c1C(=O)N(c1ccc(CC(=O)O)cc1C)C2=O
InChIInChI=1S/C27H27NO6/c1-4-11-33-20-8-6-7-18-15-21(34-12-5-2)24-25(23(18)20)27(32)28(26(24)31)19-10-9-17(13-16(19)3)14-22(29)30/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H,29,30)
InChIKeyHIJLDDFSCZQYKZ-UHFFFAOYSA-N
XLogP5.15
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid (CID 68859568) is 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid is CCCOc1cc2cccc(OCCC)c2c2c1C(=O)N(c1ccc(CC(=O)O)cc1C)C2=O.
What is the InChIKey of 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid?
The InChIKey is HIJLDDFSCZQYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-4-11-33-20-8-6-7-18-15-21(34-12-5-2)24-25(23(18)20)27(32)28(26(24)31)19-10-9-17(13-16(19)3)14-22(29)30/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid?
2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid has a molecular weight of 461.51 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxo-4,9-dipropoxybenzo[e]isoindol-2-yl)-3-methylphenyl]acetic acid is sourced from PubChem (CID 68859568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).