2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide

C35H34Cl2N2O4 — CID 53325585

IUPAC2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccc(Cl)cc4Cl)CC3)cc1C)C2
InChIInChI=1S/C35H34Cl2N2O4/c1-4-42-32-25-8-6-7-9-26(25)33(43-5-2)31-27(32)20-39(34(31)41)29-13-10-22(16-21(29)3)19-35(14-15-35)38-30(40)17-23-11-12-24(36)18-28(23)37/h6-13,16,18H,4-5,14-15,17,19-20H2,1-3H3,(H,38,40)
InChIKeyOZTSYOSVXGXUQE-UHFFFAOYSA-N
MW617.57 g/mol
LogP7.85
Rot. Bonds10

About 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide

2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide (PubChem CID 53325585) has the molecular formula C35H34Cl2N2O4 and a molecular weight of 617.57 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide
PubChem CID53325585
Molecular FormulaC35H34Cl2N2O4
Molecular Weight617.57 g/mol
Exact Mass616.19
IUPAC Name2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccc(Cl)cc4Cl)CC3)cc1C)C2
InChIInChI=1S/C35H34Cl2N2O4/c1-4-42-32-25-8-6-7-9-26(25)33(43-5-2)31-27(32)20-39(34(31)41)29-13-10-22(16-21(29)3)19-35(14-15-35)38-30(40)17-23-11-12-24(36)18-28(23)37/h6-13,16,18H,4-5,14-15,17,19-20H2,1-3H3,(H,38,40)
InChIKeyOZTSYOSVXGXUQE-UHFFFAOYSA-N
XLogP7.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide (CID 53325585) is 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccc(Cl)cc4Cl)CC3)cc1C)C2.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide?
The InChIKey is OZTSYOSVXGXUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2N2O4/c1-4-42-32-25-8-6-7-9-26(25)33(43-5-2)31-27(32)20-39(34(31)41)29-13-10-22(16-21(29)3)19-35(14-15-35)38-30(40)17-23-11-12-24(36)18-28(23)37/h6-13,16,18H,4-5,14-15,17,19-20H2,1-3H3,(H,38,40).
What are the key properties of 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide?
2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide has a molecular weight of 617.57 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]acetamide is sourced from PubChem (CID 53325585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).