methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate

C24H21NO5 — CID 45484142

IUPACmethyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(c(CC(C)OCc4ccccc4)cc2c1)C(=O)NC3=O
InChIInChI=1S/C24H21NO5/c1-14(30-13-15-6-4-3-5-7-15)10-18-12-17-11-16(24(28)29-2)8-9-19(17)21-20(18)22(26)25-23(21)27/h3-9,11-12,14H,10,13H2,1-2H3,(H,25,26,27)
InChIKeySYAZUNLGRIQTCH-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.66
Rot. Bonds6

About methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate

methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate (PubChem CID 45484142) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate
PubChem CID45484142
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Namemethyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(c(CC(C)OCc4ccccc4)cc2c1)C(=O)NC3=O
InChIInChI=1S/C24H21NO5/c1-14(30-13-15-6-4-3-5-7-15)10-18-12-17-11-16(24(28)29-2)8-9-19(17)21-20(18)22(26)25-23(21)27/h3-9,11-12,14H,10,13H2,1-2H3,(H,25,26,27)
InChIKeySYAZUNLGRIQTCH-UHFFFAOYSA-N
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.66
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 methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate?
The IUPAC name of methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate (CID 45484142) is methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate is COC(=O)c1ccc2c3c(c(CC(C)OCc4ccccc4)cc2c1)C(=O)NC3=O.
What is the InChIKey of methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate?
The InChIKey is SYAZUNLGRIQTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-14(30-13-15-6-4-3-5-7-15)10-18-12-17-11-16(24(28)29-2)8-9-19(17)21-20(18)22(26)25-23(21)27/h3-9,11-12,14H,10,13H2,1-2H3,(H,25,26,27).
What are the key properties of methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate?
methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate is sourced from PubChem (CID 45484142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).